FMO DATABASE

FMODB ID: N995Q

Calculation Name: 5JSZ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: C

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1572602.661975
FMO2-HF: Nuclear repulsion	1508902.640456
FMO2-HF: Total energy	-63700.021519
FMO2-MP2: Total energy	-63883.553478

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(C:9:SER)

Summations of interaction energy for fragment #1(C:9:SER)

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.
-14.347	-10.647	0.127	-1.62	-2.205	-0.001

Interaction energy analysis for fragmet #1(C:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.010

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	C	11	LEU	0	-0.025	-0.023	3.787	-2.023	-0.279	-0.009	-0.811	-0.923	0.004
4	C	12	GLU	-1	-0.788	-0.900	2.869	-5.313	-4.708	0.099	-0.159	-0.545	-0.001
5	C	13	LEU	0	-0.003	0.008	4.682	0.404	0.478	-0.001	-0.001	-0.071	0.000
6	C	14	ARG	1	0.932	0.956	7.543	1.183	1.183	0.000	0.000	0.000	0.000
7	C	15	GLU	-1	-0.897	-0.939	3.533	-12.170	-10.893	0.038	-0.649	-0.666	-0.004
8	C	16	LEU	0	0.019	-0.002	7.015	0.518	0.518	0.000	0.000	0.000	0.000
9	C	17	VAL	0	-0.020	-0.005	9.750	0.321	0.321	0.000	0.000	0.000	0.000
10	C	18	LEU	0	0.036	0.011	10.878	0.211	0.211	0.000	0.000	0.000	0.000
11	C	19	LEU	0	0.035	0.028	9.884	0.199	0.199	0.000	0.000	0.000	0.000
12	C	20	ALA	0	0.028	0.011	12.300	0.207	0.207	0.000	0.000	0.000	0.000
13	C	21	MET	0	-0.021	-0.004	15.162	0.128	0.128	0.000	0.000	0.000	0.000
14	C	22	VAL	0	0.002	-0.008	14.876	0.126	0.126	0.000	0.000	0.000	0.000
15	C	23	ILE	0	-0.014	0.012	14.943	0.096	0.096	0.000	0.000	0.000	0.000
16	C	24	ALA	0	0.009	0.009	18.019	0.089	0.089	0.000	0.000	0.000	0.000
17	C	25	ILE	0	0.006	0.002	18.799	0.066	0.066	0.000	0.000	0.000	0.000
18	C	26	LYS	1	0.887	0.946	19.818	0.471	0.471	0.000	0.000	0.000	0.000
19	C	27	VAL	0	-0.037	-0.006	21.956	0.048	0.048	0.000	0.000	0.000	0.000
20	C	28	ILE	0	-0.035	-0.017	24.103	0.039	0.039	0.000	0.000	0.000	0.000
21	C	29	LEU	0	-0.059	-0.048	23.662	0.033	0.033	0.000	0.000	0.000	0.000
22	C	30	GLY	0	-0.002	0.009	26.405	0.021	0.021	0.000	0.000	0.000	0.000
23	C	31	GLN	0	0.052	0.029	27.743	0.012	0.012	0.000	0.000	0.000	0.000
24	C	32	PHE	0	-0.062	-0.019	29.953	0.022	0.022	0.000	0.000	0.000	0.000
25	C	33	LYS	1	0.927	0.957	31.025	0.185	0.185	0.000	0.000	0.000	0.000
26	C	34	VAL	0	0.006	0.026	33.069	0.012	0.012	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.047	0.025	33.123	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	36	ASN	0	-0.079	-0.047	36.159	0.000	0.000	0.000	0.000	0.000	0.000
29	C	37	ALA	0	0.062	0.020	39.149	0.001	0.001	0.000	0.000	0.000	0.000
30	C	38	THR	0	0.028	0.017	42.544	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	39	LEU	0	-0.016	-0.005	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	40	GLN	0	0.011	-0.011	37.290	-0.011	-0.011	0.000	0.000	0.000	0.000
33	C	41	VAL	0	-0.045	-0.022	32.729	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	42	GLY	0	0.029	0.012	32.084	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	43	LEU	0	-0.007	0.008	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	44	GLY	0	0.072	0.039	25.036	0.004	0.004	0.000	0.000	0.000	0.000
37	C	45	PHE	0	0.014	-0.011	23.633	-0.036	-0.036	0.000	0.000	0.000	0.000
38	C	46	ILE	0	0.047	0.028	21.666	-0.029	-0.029	0.000	0.000	0.000	0.000
39	C	47	GLY	0	0.058	0.026	19.996	-0.039	-0.039	0.000	0.000	0.000	0.000
40	C	48	SER	0	0.023	0.017	18.381	-0.073	-0.073	0.000	0.000	0.000	0.000
41	C	49	VAL	0	0.035	0.012	18.012	-0.024	-0.024	0.000	0.000	0.000	0.000
42	C	50	MET	0	-0.074	-0.017	16.537	-0.028	-0.028	0.000	0.000	0.000	0.000
43	C	51	LEU	0	-0.010	-0.010	13.239	-0.094	-0.094	0.000	0.000	0.000	0.000
44	C	52	GLY	0	0.037	0.008	13.415	-0.076	-0.076	0.000	0.000	0.000	0.000
45	C	53	TYR	0	-0.070	-0.036	13.633	-0.018	-0.018	0.000	0.000	0.000	0.000
46	C	54	LEU	0	-0.019	-0.019	10.694	0.045	0.045	0.000	0.000	0.000	0.000
47	C	55	PHE	0	0.001	-0.002	8.169	-0.216	-0.216	0.000	0.000	0.000	0.000
48	C	56	GLY	0	0.037	0.011	8.995	-0.114	-0.114	0.000	0.000	0.000	0.000
49	C	57	PRO	0	-0.039	-0.002	11.230	-0.074	-0.074	0.000	0.000	0.000	0.000
50	C	58	TRP	0	0.030	-0.020	10.695	-0.039	-0.039	0.000	0.000	0.000	0.000
51	C	59	TRP	0	-0.011	0.019	6.511	0.410	0.410	0.000	0.000	0.000	0.000
52	C	60	GLY	0	0.052	0.008	10.760	0.013	0.013	0.000	0.000	0.000	0.000
53	C	61	PHE	0	-0.050	-0.023	13.663	0.053	0.053	0.000	0.000	0.000	0.000
54	C	62	ALA	0	0.030	0.007	12.804	0.054	0.054	0.000	0.000	0.000	0.000
55	C	63	GLY	0	0.030	0.003	14.289	0.006	0.006	0.000	0.000	0.000	0.000
56	C	64	GLY	0	-0.030	-0.028	15.495	0.054	0.054	0.000	0.000	0.000	0.000
57	C	65	ALA	0	0.045	0.027	18.271	0.044	0.044	0.000	0.000	0.000	0.000
58	C	66	LEU	0	-0.001	-0.004	15.351	0.030	0.030	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.061	-0.050	18.892	0.004	0.004	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.786	-0.868	21.127	-0.292	-0.292	0.000	0.000	0.000	0.000
61	C	69	LEU	0	0.009	0.038	21.013	0.018	0.018	0.000	0.000	0.000	0.000
62	C	70	VAL	0	0.016	0.004	20.690	0.022	0.022	0.000	0.000	0.000	0.000
63	C	71	SER	0	0.032	0.005	23.798	0.030	0.030	0.000	0.000	0.000	0.000
64	C	72	SER	0	-0.072	-0.083	26.254	0.030	0.030	0.000	0.000	0.000	0.000
65	C	73	VAL	0	-0.035	-0.018	26.737	0.020	0.020	0.000	0.000	0.000	0.000
66	C	74	ILE	0	-0.052	-0.012	25.550	0.014	0.014	0.000	0.000	0.000	0.000
67	C	75	PHE	0	-0.073	-0.038	28.112	0.013	0.013	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.009	0.032	31.900	0.015	0.015	0.000	0.000	0.000	0.000
69	C	77	ASN	0	-0.071	-0.006	29.211	0.022	0.022	0.000	0.000	0.000	0.000
70	C	78	LEU	0	0.039	0.005	32.078	0.003	0.003	0.000	0.000	0.000	0.000
71	C	79	GLY	0	0.005	-0.008	29.125	-0.010	-0.010	0.000	0.000	0.000	0.000
72	C	80	GLY	0	0.000	-0.004	27.595	0.023	0.023	0.000	0.000	0.000	0.000
73	C	81	PHE	0	-0.003	-0.012	26.201	-0.026	-0.026	0.000	0.000	0.000	0.000
74	C	82	PHE	0	0.044	0.026	28.180	0.001	0.001	0.000	0.000	0.000	0.000
75	C	83	ILE	0	0.048	0.017	25.287	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	84	GLY	0	-0.002	-0.009	26.407	-0.009	-0.009	0.000	0.000	0.000	0.000
77	C	85	PHE	0	0.024	0.008	28.263	0.005	0.005	0.000	0.000	0.000	0.000
78	C	86	THR	0	0.003	0.004	22.972	-0.009	-0.009	0.000	0.000	0.000	0.000
79	C	87	LEU	0	0.013	0.018	22.171	-0.020	-0.020	0.000	0.000	0.000	0.000
80	C	88	THR	0	0.008	-0.008	23.233	0.005	0.005	0.000	0.000	0.000	0.000
81	C	89	ALA	0	-0.017	-0.004	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	90	ALA	0	-0.004	0.001	19.276	-0.040	-0.040	0.000	0.000	0.000	0.000
83	C	91	LEU	0	0.011	-0.015	19.066	-0.023	-0.023	0.000	0.000	0.000	0.000
84	C	92	GLY	0	0.005	0.002	20.512	0.010	0.010	0.000	0.000	0.000	0.000
85	C	93	PRO	0	-0.036	-0.018	16.393	0.018	0.018	0.000	0.000	0.000	0.000
86	C	94	MET	0	-0.033	0.031	15.713	-0.009	-0.009	0.000	0.000	0.000	0.000
87	C	95	ILE	0	0.028	0.005	17.088	0.033	0.033	0.000	0.000	0.000	0.000
88	C	96	TYR	0	0.011	0.004	18.998	0.030	0.030	0.000	0.000	0.000	0.000
89	C	97	GLY	0	0.055	0.010	15.004	0.001	0.001	0.000	0.000	0.000	0.000
90	C	98	PHE	0	-0.080	-0.049	15.067	0.040	0.040	0.000	0.000	0.000	0.000
91	C	99	PHE	0	0.006	-0.009	16.200	0.068	0.068	0.000	0.000	0.000	0.000
92	C	100	LEU	0	-0.029	-0.006	16.502	0.028	0.028	0.000	0.000	0.000	0.000
93	C	101	TYR	0	0.041	0.058	6.348	-0.183	-0.183	0.000	0.000	0.000	0.000
94	C	102	LYS	1	0.860	0.931	6.807	0.900	0.900	0.000	0.000	0.000	0.000
95	C	103	GLN	0	0.042	0.038	11.792	0.144	0.144	0.000	0.000	0.000	0.000
96	C	104	PRO	0	-0.038	-0.015	15.597	-0.061	-0.061	0.000	0.000	0.000	0.000
97	C	105	ILE	0	-0.005	0.008	18.293	-0.029	-0.029	0.000	0.000	0.000	0.000
98	C	106	GLN	0	0.056	0.005	20.617	0.037	0.037	0.000	0.000	0.000	0.000
99	C	107	ILE	0	0.065	0.033	23.785	-0.014	-0.014	0.000	0.000	0.000	0.000
100	C	108	TRP	0	0.003	-0.007	26.098	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	109	ARG	1	0.846	0.945	19.195	-0.054	-0.054	0.000	0.000	0.000	0.000
102	C	110	VAL	0	0.017	0.025	23.455	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	111	ILE	0	0.033	0.008	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
104	C	112	ALA	0	0.022	0.016	25.214	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	113	SER	0	0.007	-0.020	22.221	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	114	VAL	0	-0.034	-0.015	24.224	-0.019	-0.019	0.000	0.000	0.000	0.000
107	C	115	ILE	0	0.036	0.014	26.718	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	116	CYS	0	-0.043	0.005	25.267	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	117	VAL	0	0.051	0.030	23.529	0.000	0.000	0.000	0.000	0.000	0.000
110	C	118	THR	0	-0.028	-0.029	26.463	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	119	VAL	0	0.035	0.012	30.050	0.001	0.001	0.000	0.000	0.000	0.000
112	C	120	ILE	0	0.010	0.001	25.190	0.003	0.003	0.000	0.000	0.000	0.000
113	C	121	CYS	0	-0.023	-0.014	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	122	ASN	0	-0.003	-0.010	27.973	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	123	ILE	0	-0.023	-0.004	30.109	0.004	0.004	0.000	0.000	0.000	0.000
116	C	124	GLY	0	0.024	0.035	32.104	0.000	0.000	0.000	0.000	0.000	0.000
117	C	125	LEU	0	-0.004	0.000	26.728	0.001	0.001	0.000	0.000	0.000	0.000
118	C	126	ASN	0	-0.017	-0.011	31.007	0.000	0.000	0.000	0.000	0.000	0.000
119	C	127	THR	0	-0.082	-0.062	32.631	0.003	0.003	0.000	0.000	0.000	0.000
120	C	128	LEU	0	-0.025	-0.013	32.496	0.004	0.004	0.000	0.000	0.000	0.000
121	C	129	TRP	0	-0.028	-0.038	28.195	0.012	0.012	0.000	0.000	0.000	0.000
122	C	130	VAL	0	-0.033	-0.005	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	131	SER	0	0.015	-0.012	37.736	0.002	0.002	0.000	0.000	0.000	0.000
124	C	132	MET	0	-0.073	-0.015	34.235	0.003	0.003	0.000	0.000	0.000	0.000
125	C	133	MET	0	-0.016	0.008	36.307	0.005	0.005	0.000	0.000	0.000	0.000
126	C	134	TYR	0	-0.028	-0.012	40.549	0.002	0.002	0.000	0.000	0.000	0.000
127	C	135	GLY	0	0.061	0.035	43.660	0.003	0.003	0.000	0.000	0.000	0.000
128	C	136	ILE	0	-0.049	-0.023	43.792	0.004	0.004	0.000	0.000	0.000	0.000
129	C	137	ASN	0	0.059	0.029	43.724	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	138	PHE	0	0.105	0.034	36.363	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	139	MET	0	0.033	0.001	41.004	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	140	VAL	0	-0.010	0.005	43.374	0.000	0.000	0.000	0.000	0.000	0.000
133	C	141	ALA	0	0.028	0.024	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	142	LEU	0	0.012	0.010	37.681	-0.005	-0.005	0.000	0.000	0.000	0.000
135	C	143	SER	0	-0.059	-0.037	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	144	SER	0	-0.018	-0.020	40.903	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	145	ARG	1	0.871	0.938	33.683	0.120	0.120	0.000	0.000	0.000	0.000
138	C	146	ILE	0	0.064	0.029	37.976	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	147	LEU	0	0.034	0.022	39.353	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	148	LYS	1	0.912	0.949	37.063	0.094	0.094	0.000	0.000	0.000	0.000
141	C	149	GLU	-1	-0.818	-0.908	32.894	-0.140	-0.140	0.000	0.000	0.000	0.000
142	C	150	MET	0	-0.011	0.004	35.542	0.004	0.004	0.000	0.000	0.000	0.000
143	C	151	ILE	0	-0.045	-0.011	38.070	0.001	0.001	0.000	0.000	0.000	0.000
144	C	152	THR	0	-0.005	-0.008	34.224	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	153	PRO	0	0.020	0.031	31.323	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	154	TRP	0	0.059	0.006	31.216	-0.007	-0.007	0.000	0.000	0.000	0.000
147	C	155	ILE	0	-0.019	-0.018	33.175	0.000	0.000	0.000	0.000	0.000	0.000
148	C	156	GLN	0	-0.001	0.008	27.789	-0.019	-0.019	0.000	0.000	0.000	0.000
149	C	157	MET	0	-0.013	0.006	27.829	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	158	VAL	0	-0.003	0.010	28.457	0.000	0.000	0.000	0.000	0.000	0.000
151	C	159	ALA	0	0.020	0.006	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	160	VAL	0	-0.066	-0.031	22.959	-0.021	-0.021	0.000	0.000	0.000	0.000
153	C	161	TRP	0	0.004	-0.005	23.565	-0.020	-0.020	0.000	0.000	0.000	0.000
154	C	162	PHE	0	0.063	0.024	23.730	-0.010	-0.010	0.000	0.000	0.000	0.000
155	C	163	ILE	0	-0.004	-0.003	23.702	-0.011	-0.011	0.000	0.000	0.000	0.000
156	C	164	LEU	0	0.000	0.011	18.032	-0.027	-0.027	0.000	0.000	0.000	0.000
157	C	165	GLU	-1	-0.775	-0.889	19.735	-0.157	-0.157	0.000	0.000	0.000	0.000
158	C	166	GLY	0	-0.012	-0.007	20.251	0.001	0.001	0.000	0.000	0.000	0.000
159	C	167	LEU	0	0.010	-0.004	18.835	-0.023	-0.023	0.000	0.000	0.000	0.000
160	C	168	SER	0	-0.053	-0.034	16.191	-0.070	-0.070	0.000	0.000	0.000	0.000
161	C	169	ARG	1	0.927	0.946	15.340	0.119	0.119	0.000	0.000	0.000	0.000
162	C	170	VAL	0	-0.073	-0.023	17.334	0.009	0.009	0.000	0.000	0.000	0.000
163	C	171	LYS	1	0.933	0.954	15.620	0.506	0.506	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.016	0.012	10.288	-0.082	-0.082	0.000	0.000	0.000	0.000
165	C	173	SER	0	-0.026	0.009	13.087	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:SER)