FMO DATABASE

FMODB ID: 1782Z

Calculation Name: 5XFS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XFS

Chain ID: B

ChEMBL ID:

UniProt ID: O53943

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1197242.526012
FMO2-HF: Nuclear repulsion	1133583.270895
FMO2-HF: Total energy	-63659.255117
FMO2-MP2: Total energy	-63836.435579

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.258	-4.182	5.251	-4.175	-7.151	-0.029

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	PHE	0	0.016	-0.007	2.680	-7.637	-2.982	0.987	-2.764	-2.878	-0.020
4	B	4	GLY	0	0.052	0.035	5.274	0.123	0.243	-0.001	-0.005	-0.113	0.000
5	B	5	ALA	0	-0.074	-0.036	2.346	0.087	0.025	1.666	-0.393	-1.211	-0.001
6	B	6	LEU	0	-0.060	-0.025	2.188	-3.050	-1.780	2.599	-0.994	-2.875	-0.008
7	B	7	PRO	0	0.038	0.024	4.338	0.511	0.604	0.000	-0.019	-0.074	0.000
8	B	8	PRO	0	0.052	0.045	8.118	-0.139	-0.139	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.794	-0.882	10.905	-0.830	-0.830	0.000	0.000	0.000	0.000
10	B	10	ILE	0	-0.067	-0.032	6.108	0.102	0.102	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.005	-0.005	6.828	-0.310	-0.310	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.064	0.014	9.745	0.156	0.156	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.039	-0.014	12.329	0.093	0.093	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.799	0.893	5.739	2.555	2.555	0.000	0.000	0.000	0.000
15	B	15	MET	0	-0.021	0.022	12.383	0.022	0.022	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.015	-0.041	14.636	0.110	0.110	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.034	-0.002	16.613	0.080	0.080	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.017	0.001	16.684	-0.052	-0.052	0.000	0.000	0.000	0.000
19	B	19	ALA	0	-0.047	-0.029	18.876	0.031	0.031	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.050	0.035	20.625	0.029	0.029	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.058	0.024	21.807	0.006	0.006	0.000	0.000	0.000	0.000
22	B	22	GLY	0	-0.015	0.002	23.346	0.018	0.018	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.000	-0.012	22.776	0.020	0.020	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.015	0.026	19.590	0.029	0.029	0.000	0.000	0.000	0.000
25	B	25	MET	0	0.027	0.002	23.968	0.012	0.012	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.026	-0.001	27.248	0.017	0.017	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.006	0.000	25.662	0.016	0.016	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.027	0.014	27.444	0.011	0.011	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.008	-0.002	28.770	0.013	0.013	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.027	-0.010	30.769	0.012	0.012	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.005	0.007	26.313	0.018	0.018	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.023	-0.005	31.604	0.000	0.000	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.009	0.003	34.217	0.007	0.007	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.013	-0.015	32.569	0.008	0.008	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.005	0.003	34.564	0.007	0.007	0.000	0.000	0.000	0.000
36	B	36	ALA	0	-0.023	-0.003	36.467	0.006	0.006	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.855	-0.906	39.655	-0.067	-0.067	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.040	0.000	35.936	0.007	0.007	0.000	0.000	0.000	0.000
39	B	39	GLY	0	0.048	0.027	40.261	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	THR	0	-0.051	-0.052	42.181	0.005	0.005	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.022	-0.009	43.286	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	ALA	0	0.018	0.010	43.106	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.004	0.000	45.156	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.049	-0.042	47.888	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	TYR	0	0.023	-0.001	47.535	0.005	0.005	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.861	-0.936	47.540	-0.045	-0.045	0.000	0.000	0.000	0.000
47	B	47	SER	0	-0.045	-0.013	50.648	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.058	-0.018	53.013	0.002	0.002	0.000	0.000	0.000	0.000
49	B	49	ILE	0	0.002	-0.004	50.474	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	THR	0	0.026	0.016	53.414	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	ARG	1	0.861	0.931	55.886	0.033	0.033	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.007	0.001	56.479	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.038	-0.044	56.751	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.081	-0.052	59.437	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.834	-0.890	61.746	-0.028	-0.028	0.000	0.000	0.000	0.000
56	B	56	SER	0	-0.037	-0.013	62.825	0.002	0.002	0.000	0.000	0.000	0.000
57	B	57	TRP	0	-0.039	-0.034	58.488	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	MET	0	-0.017	0.002	59.614	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	GLY	0	0.023	0.019	64.246	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	PRO	0	0.025	0.000	63.729	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	ALA	0	0.012	0.014	61.714	0.000	0.000	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.005	-0.014	60.087	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	MET	0	0.024	0.002	57.208	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.006	0.005	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	MET	0	-0.001	-0.004	54.578	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.013	0.015	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	ALA	0	-0.014	-0.015	51.217	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.026	-0.017	49.837	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.020	0.015	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	GLN	0	0.004	0.001	47.051	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	71	PRO	0	-0.026	-0.009	43.901	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	72	TYR	0	-0.002	0.005	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	LEU	0	0.026	0.016	42.617	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.027	0.017	41.633	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	75	TRP	0	-0.018	-0.006	35.577	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	76	LEU	0	-0.030	-0.002	38.116	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.001	-0.016	39.023	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.022	-0.017	30.966	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	79	THR	0	0.006	-0.023	33.644	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.017	-0.005	34.394	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.945	-0.965	34.444	-0.107	-0.107	0.000	0.000	0.000	0.000
82	B	82	ALA	0	-0.005	0.002	30.547	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.002	0.004	30.086	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.004	-0.010	31.317	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	85	HIS	0	-0.059	-0.023	25.727	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	86	ALA	0	0.032	0.011	26.733	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.009	0.000	26.941	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.072	-0.049	28.332	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	89	GLN	0	0.012	-0.007	23.008	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.014	0.025	23.325	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	91	MET	0	-0.030	-0.027	23.865	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	92	ALA	0	0.001	0.014	23.583	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.003	-0.028	19.751	-0.045	-0.045	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.055	-0.023	19.926	-0.045	-0.045	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.008	-0.002	21.889	-0.026	-0.026	0.000	0.000	0.000	0.000
96	B	96	ALA	0	0.000	0.002	18.192	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.026	-0.006	16.768	-0.037	-0.037	0.000	0.000	0.000	0.000
98	B	98	GLU	-1	-0.888	-0.962	18.709	-0.401	-0.401	0.000	0.000	0.000	0.000
99	B	99	ALA	0	-0.045	-0.020	20.359	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.022	0.015	15.231	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	101	TYR	0	0.001	0.003	17.065	-0.038	-0.038	0.000	0.000	0.000	0.000
102	B	102	ALA	0	-0.036	-0.015	18.667	0.005	0.005	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.059	-0.001	17.602	0.004	0.004	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.020	-0.020	13.789	-0.061	-0.061	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.016	0.001	15.602	0.093	0.093	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.032	0.014	16.625	-0.048	-0.048	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.040	0.018	16.174	0.003	0.003	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.894	-0.959	17.414	-0.411	-0.411	0.000	0.000	0.000	0.000
109	B	109	VAL	0	-0.024	-0.009	19.986	0.034	0.034	0.000	0.000	0.000	0.000
110	B	110	VAL	0	0.030	0.010	14.056	0.025	0.025	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.005	-0.006	17.486	0.027	0.027	0.000	0.000	0.000	0.000
112	B	112	ALA	0	-0.015	-0.005	19.015	0.037	0.037	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.005	0.000	18.706	0.008	0.008	0.000	0.000	0.000	0.000
114	B	114	ARG	1	0.837	0.895	15.476	0.525	0.525	0.000	0.000	0.000	0.000
115	B	115	ALA	0	-0.018	-0.007	19.715	0.038	0.038	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.012	-0.004	23.060	0.030	0.030	0.000	0.000	0.000	0.000
117	B	117	LEU	0	-0.009	0.008	19.256	0.030	0.030	0.000	0.000	0.000	0.000
118	B	118	ALA	0	0.012	0.003	22.761	0.027	0.027	0.000	0.000	0.000	0.000
119	B	119	ALA	0	-0.002	0.001	24.336	0.024	0.024	0.000	0.000	0.000	0.000
120	B	120	LEU	0	-0.006	0.005	26.014	0.020	0.020	0.000	0.000	0.000	0.000
121	B	121	VAL	0	0.015	-0.009	23.618	0.017	0.017	0.000	0.000	0.000	0.000
122	B	122	ALA	0	-0.038	-0.014	27.029	0.016	0.016	0.000	0.000	0.000	0.000
123	B	123	THR	0	-0.016	-0.023	29.443	0.012	0.012	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.033	-0.010	28.734	0.008	0.008	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.029	-0.017	31.517	0.006	0.006	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.008	-0.005	34.381	0.007	0.007	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.003	0.009	31.935	0.002	0.002	0.000	0.000	0.000	0.000
128	B	128	ILE	0	0.003	0.004	32.143	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	129	ASN	0	0.029	0.020	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	THR	0	-0.021	-0.024	27.089	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	131	PRO	0	0.006	-0.004	26.937	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.034	0.027	27.006	-0.015	-0.015	0.000	0.000	0.000	0.000
133	B	133	ILE	0	-0.013	0.012	23.299	-0.021	-0.021	0.000	0.000	0.000	0.000
134	B	134	MET	0	0.020	-0.002	22.440	-0.030	-0.030	0.000	0.000	0.000	0.000
135	B	135	ALA	0	0.002	0.005	22.256	-0.023	-0.023	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.033	-0.022	21.118	-0.023	-0.023	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.783	-0.880	17.212	-0.443	-0.443	0.000	0.000	0.000	0.000
138	B	138	ALA	0	-0.053	-0.012	17.824	-0.046	-0.046	0.000	0.000	0.000	0.000
139	B	139	LEU	0	0.059	0.022	18.578	-0.040	-0.040	0.000	0.000	0.000	0.000
140	B	140	TYR	0	-0.080	-0.061	12.166	-0.055	-0.055	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.017	0.000	14.028	-0.100	-0.100	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.947	-0.977	14.481	-0.460	-0.460	0.000	0.000	0.000	0.000
143	B	143	MET	0	-0.017	0.006	15.369	-0.038	-0.038	0.000	0.000	0.000	0.000
144	B	144	TRP	0	-0.031	-0.020	6.682	0.054	0.054	0.000	0.000	0.000	0.000
145	B	145	ALA	0	-0.020	-0.011	11.001	-0.163	-0.163	0.000	0.000	0.000	0.000
146	B	146	GLN	0	-0.045	-0.022	13.107	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.764	-0.907	10.744	-1.087	-1.087	0.000	0.000	0.000	0.000
148	B	148	ALA	0	-0.045	-0.013	9.151	-0.131	-0.131	0.000	0.000	0.000	0.000
149	B	149	LEU	0	-0.023	-0.011	10.183	-0.031	-0.031	0.000	0.000	0.000	0.000
150	B	150	ALA	0	0.043	0.015	13.674	0.028	0.028	0.000	0.000	0.000	0.000
151	B	151	MET	0	-0.050	-0.023	8.895	-0.031	-0.031	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.057	-0.063	7.546	0.095	0.095	0.000	0.000	0.000	0.000
153	B	153	GLY	0	0.001	0.004	11.890	0.101	0.101	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.024	0.009	12.594	0.069	0.069	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.002	0.013	10.740	0.091	0.091	0.000	0.000	0.000	0.000
156	B	156	ALA	0	-0.013	-0.007	12.731	0.112	0.112	0.000	0.000	0.000	0.000
157	B	157	ALA	0	-0.009	-0.005	15.392	0.090	0.090	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.016	-0.029	14.355	0.085	0.085	0.000	0.000	0.000	0.000
159	B	159	GLY	0	-0.026	-0.005	15.439	0.055	0.055	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.033	-0.021	16.073	0.069	0.069	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.010	0.010	19.446	0.048	0.048	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.010	0.013	18.056	0.034	0.034	0.000	0.000	0.000	0.000
163	B	163	MET	0	-0.068	-0.024	18.410	0.051	0.051	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.027	0.027	21.594	0.012	0.012	0.000	0.000	0.000	0.000
165	B	165	GLN	0	0.003	0.001	24.362	0.017	0.017	0.000	0.000	0.000	0.000
166	B	166	PRO	0	0.006	0.001	26.522	0.003	0.003	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.025	0.029	27.883	0.001	0.001	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.014	-0.011	30.255	0.006	0.006	0.000	0.000	0.000	0.000
169	B	169	PRO	0	0.006	-0.001	33.050	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	170	PRO	0	0.036	0.034	36.377	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.014	-0.021	39.287	0.005	0.005	0.000	0.000	0.000	0.000
172	B	172	GLN	0	-0.010	0.005	41.271	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.013	0.013	43.692	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)