FMO DATABASE

FMODB ID: 14Y5Z

Calculation Name: 2B2A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: B

ChEMBL ID:

UniProt ID: O77448

Base Structure: X-ray

Registration Date: 2023-03-13

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1675364.578937
FMO2-HF: Nuclear repulsion	1610056.445763
FMO2-HF: Total energy	-65308.133173
FMO2-MP2: Total energy	-65502.341946

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:14:LEU)

Summations of interaction energy for fragment #1(B:14:LEU)

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.
-10.449	-1.703	8.082	-6.488	-10.34	-0.02

Interaction energy analysis for fragmet #1(B:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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	16	ARG	1	0.953	1.005	3.784	-0.154	2.761	-0.033	-1.511	-1.371	0.008
4	B	17	LYS	1	0.981	0.980	6.353	0.325	0.325	0.000	0.000	0.000	0.000
5	B	18	GLU	-1	-0.821	-0.919	9.205	-0.743	-0.743	0.000	0.000	0.000	0.000
6	B	19	ASP	-1	-0.856	-0.931	8.328	-1.373	-1.373	0.000	0.000	0.000	0.000
7	B	20	LEU	0	-0.022	-0.007	7.212	0.069	0.069	0.000	0.000	0.000	0.000
8	B	21	LEU	0	-0.005	-0.017	9.380	0.157	0.157	0.000	0.000	0.000	0.000
9	B	22	THR	0	-0.029	-0.007	12.903	0.054	0.054	0.000	0.000	0.000	0.000
10	B	23	VAL	0	0.003	-0.005	10.638	0.077	0.077	0.000	0.000	0.000	0.000
11	B	24	LEU	0	-0.019	-0.025	11.560	0.084	0.084	0.000	0.000	0.000	0.000
12	B	25	LYN	0	-0.035	-0.002	14.567	0.046	0.046	0.000	0.000	0.000	0.000
13	B	26	GLN	0	-0.066	-0.033	16.183	0.025	0.025	0.000	0.000	0.000	0.000
14	B	27	ILE	0	-0.017	0.006	13.921	0.030	0.030	0.000	0.000	0.000	0.000
15	B	28	SER	0	0.018	0.007	18.349	0.018	0.018	0.000	0.000	0.000	0.000
16	B	29	ALA	0	-0.032	-0.017	19.963	0.016	0.016	0.000	0.000	0.000	0.000
17	B	30	LEU	0	-0.020	-0.006	15.462	0.021	0.021	0.000	0.000	0.000	0.000
18	B	31	LYS	1	0.893	0.946	19.714	0.043	0.043	0.000	0.000	0.000	0.000
19	B	32	TYR	0	-0.045	-0.003	20.144	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	33	VAL	0	0.051	0.016	15.277	0.000	0.000	0.000	0.000	0.000	0.000
21	B	34	SER	0	-0.030	-0.004	17.030	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	35	ASN	0	-0.006	0.005	15.514	0.018	0.018	0.000	0.000	0.000	0.000
23	B	36	LEU	0	0.044	0.000	15.736	0.006	0.006	0.000	0.000	0.000	0.000
24	B	37	TYR	0	0.005	0.001	17.484	0.008	0.008	0.000	0.000	0.000	0.000
25	B	38	GLU	-1	-0.870	-0.958	19.954	-0.032	-0.032	0.000	0.000	0.000	0.000
26	B	39	PHE	0	-0.011	0.011	20.453	0.001	0.001	0.000	0.000	0.000	0.000
27	B	40	LEU	0	0.013	0.008	20.409	0.004	0.004	0.000	0.000	0.000	0.000
28	B	41	LEU	0	-0.020	0.010	23.489	0.001	0.001	0.000	0.000	0.000	0.000
29	B	42	ALA	0	-0.005	0.003	25.460	0.000	0.000	0.000	0.000	0.000	0.000
30	B	43	THR	0	-0.065	-0.052	25.083	0.002	0.002	0.000	0.000	0.000	0.000
31	B	44	GLU	-1	-0.958	-0.989	27.731	0.017	0.017	0.000	0.000	0.000	0.000
32	B	45	LYS	1	0.748	0.873	25.365	-0.063	-0.063	0.000	0.000	0.000	0.000
33	B	46	ILE	0	-0.051	-0.022	23.193	0.006	0.006	0.000	0.000	0.000	0.000
34	B	47	VAL	0	0.039	0.006	27.425	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	48	GLN	0	-0.002	-0.003	28.076	0.002	0.002	0.000	0.000	0.000	0.000
36	B	49	THR	0	-0.045	-0.035	28.634	0.000	0.000	0.000	0.000	0.000	0.000
37	B	50	SER	0	0.004	0.018	27.246	0.002	0.002	0.000	0.000	0.000	0.000
38	B	51	GLU	-1	-0.949	-0.965	27.694	0.050	0.050	0.000	0.000	0.000	0.000
39	B	52	LEU	0	-0.017	-0.018	22.728	0.009	0.009	0.000	0.000	0.000	0.000
40	B	53	ASP	-1	-0.803	-0.899	19.943	0.091	0.091	0.000	0.000	0.000	0.000
41	B	54	THR	0	0.041	0.012	20.158	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	55	GLN	0	-0.058	-0.026	15.134	0.008	0.008	0.000	0.000	0.000	0.000
43	B	56	PHE	0	0.008	-0.010	16.175	0.007	0.007	0.000	0.000	0.000	0.000
44	B	57	GLN	0	0.001	0.006	17.734	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	58	GLU	-1	-0.827	-0.904	12.921	0.005	0.005	0.000	0.000	0.000	0.000
46	B	59	PHE	0	-0.019	0.005	11.993	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	60	LEU	0	-0.013	0.000	13.865	0.002	0.002	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.003	0.005	16.149	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	62	THR	0	-0.120	-0.071	10.946	-0.026	-0.026	0.000	0.000	0.000	0.000
50	B	63	THR	0	-0.009	0.015	11.009	-0.016	-0.016	0.000	0.000	0.000	0.000
51	B	64	ILE	0	-0.033	-0.008	10.302	-0.041	-0.041	0.000	0.000	0.000	0.000
52	B	65	ILE	0	-0.009	-0.003	12.226	0.050	0.050	0.000	0.000	0.000	0.000
53	B	66	ALA	0	0.022	0.003	14.703	-0.041	-0.041	0.000	0.000	0.000	0.000
54	B	67	SER	0	0.053	0.030	16.305	0.030	0.030	0.000	0.000	0.000	0.000
55	B	68	GLU	-1	-0.851	-0.900	19.307	-0.038	-0.038	0.000	0.000	0.000	0.000
56	B	69	GLN	0	0.023	0.005	21.783	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	70	ASN	0	-0.006	0.003	23.406	0.010	0.010	0.000	0.000	0.000	0.000
58	B	71	LEU	0	0.030	0.012	22.869	0.001	0.001	0.000	0.000	0.000	0.000
59	B	72	VAL	0	0.037	0.021	25.206	0.008	0.008	0.000	0.000	0.000	0.000
60	B	73	GLU	-1	-0.831	-0.924	26.955	0.010	0.010	0.000	0.000	0.000	0.000
61	B	74	ASN	0	-0.077	-0.038	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	75	TYR	0	-0.033	-0.052	23.483	0.009	0.009	0.000	0.000	0.000	0.000
63	B	76	LYS	1	0.823	0.943	27.725	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	77	GLN	0	-0.053	-0.015	30.367	0.014	0.014	0.000	0.000	0.000	0.000
65	B	87	MET	0	0.024	0.019	26.887	0.001	0.001	0.000	0.000	0.000	0.000
66	B	88	THR	0	-0.083	-0.046	22.850	0.003	0.003	0.000	0.000	0.000	0.000
67	B	89	ILE	0	0.041	0.006	18.278	0.000	0.000	0.000	0.000	0.000	0.000
68	B	90	LYS	1	0.952	0.966	19.790	-0.261	-0.261	0.000	0.000	0.000	0.000
69	B	91	GLN	0	0.080	0.053	21.148	0.007	0.007	0.000	0.000	0.000	0.000
70	B	92	VAL	0	0.021	0.022	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	93	ILE	0	0.000	-0.006	16.555	0.002	0.002	0.000	0.000	0.000	0.000
72	B	94	ASP	-1	-0.883	-0.939	20.372	0.260	0.260	0.000	0.000	0.000	0.000
73	B	95	ASP	-1	-0.827	-0.914	22.504	0.135	0.135	0.000	0.000	0.000	0.000
74	B	96	SER	0	-0.095	-0.051	20.591	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	97	ILE	0	-0.006	-0.021	17.750	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	98	ILE	0	-0.019	0.003	21.428	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	99	LEU	0	-0.033	-0.011	24.607	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	100	LEU	0	-0.079	-0.019	19.074	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	101	GLY	0	-0.002	0.001	23.671	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	102	ASN	0	-0.041	-0.025	25.349	0.012	0.012	0.000	0.000	0.000	0.000
81	B	103	LYS	1	0.944	0.983	22.216	-0.091	-0.091	0.000	0.000	0.000	0.000
82	B	104	GLN	0	-0.005	-0.003	19.752	0.025	0.025	0.000	0.000	0.000	0.000
83	B	105	ASN	0	-0.010	-0.011	15.638	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	106	TYR	0	0.048	0.051	14.976	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	107	VAL	0	0.028	0.001	9.467	0.042	0.042	0.000	0.000	0.000	0.000
86	B	108	GLN	0	-0.010	-0.024	12.471	0.124	0.124	0.000	0.000	0.000	0.000
87	B	109	GLN	0	0.000	-0.013	14.477	-0.014	-0.014	0.000	0.000	0.000	0.000
88	B	110	ILE	0	-0.036	-0.011	10.692	-0.023	-0.023	0.000	0.000	0.000	0.000
89	B	111	GLY	0	-0.005	-0.004	14.600	0.042	0.042	0.000	0.000	0.000	0.000
90	B	112	THR	0	0.012	0.004	16.478	-0.021	-0.021	0.000	0.000	0.000	0.000
91	B	113	THR	0	-0.013	0.008	19.101	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	114	THR	0	-0.006	-0.007	22.690	0.004	0.004	0.000	0.000	0.000	0.000
93	B	115	ILE	0	-0.008	-0.005	24.991	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	116	GLY	0	-0.006	0.001	28.733	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	117	PHE	0	-0.005	-0.018	28.742	0.003	0.003	0.000	0.000	0.000	0.000
96	B	118	TYR	0	-0.014	0.001	27.370	0.002	0.002	0.000	0.000	0.000	0.000
97	B	119	VAL	0	0.027	0.010	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	120	GLU	-1	-0.953	-0.965	23.014	0.209	0.209	0.000	0.000	0.000	0.000
99	B	121	TYR	0	0.050	0.006	18.158	0.018	0.018	0.000	0.000	0.000	0.000
100	B	122	GLU	-1	-0.919	-0.959	19.752	0.324	0.324	0.000	0.000	0.000	0.000
101	B	123	ASN	0	-0.031	-0.011	19.461	0.021	0.021	0.000	0.000	0.000	0.000
102	B	124	ILE	0	-0.023	-0.010	16.061	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	125	ASN	0	-0.069	-0.038	14.361	0.039	0.039	0.000	0.000	0.000	0.000
104	B	126	LEU	0	-0.034	0.019	12.594	0.100	0.100	0.000	0.000	0.000	0.000
105	B	127	SER	0	-0.016	-0.031	14.345	-0.079	-0.079	0.000	0.000	0.000	0.000
106	B	128	ARG	1	0.957	0.982	7.654	-1.200	-1.200	0.000	0.000	0.000	0.000
107	B	129	GLN	0	0.068	0.029	9.105	0.097	0.097	0.000	0.000	0.000	0.000
108	B	130	THR	0	0.022	0.005	7.431	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	131	LEU	0	0.011	0.022	10.287	-0.092	-0.092	0.000	0.000	0.000	0.000
110	B	132	TYR	0	0.025	0.002	13.499	-0.068	-0.068	0.000	0.000	0.000	0.000
111	B	133	SER	0	-0.029	-0.020	12.714	-0.066	-0.066	0.000	0.000	0.000	0.000
112	B	134	SER	0	0.030	-0.001	14.831	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	135	ASN	0	0.057	0.031	12.891	-0.049	-0.049	0.000	0.000	0.000	0.000
114	B	136	PHE	0	0.076	0.022	11.315	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	137	ARG	1	0.917	0.976	16.362	-0.241	-0.241	0.000	0.000	0.000	0.000
116	B	138	ASN	0	-0.014	-0.003	19.363	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	139	LEU	0	-0.006	0.004	16.619	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	140	LEU	0	-0.010	-0.002	19.978	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	141	ASN	0	-0.055	-0.036	21.883	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	142	ILE	0	-0.026	0.000	22.554	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	143	PHE	0	0.001	0.006	19.727	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	144	GLY	0	0.071	0.053	24.721	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	145	GLU	-1	-0.874	-0.966	25.559	0.128	0.128	0.000	0.000	0.000	0.000
124	B	146	GLU	-1	-0.928	-0.968	25.554	0.086	0.086	0.000	0.000	0.000	0.000
125	B	147	ASP	-1	-0.767	-0.874	25.172	0.078	0.078	0.000	0.000	0.000	0.000
126	B	148	PHE	0	-0.014	-0.014	17.544	0.013	0.013	0.000	0.000	0.000	0.000
127	B	149	LYS	1	0.795	0.873	21.017	-0.113	-0.113	0.000	0.000	0.000	0.000
128	B	150	TYR	0	0.047	0.024	21.788	0.014	0.014	0.000	0.000	0.000	0.000
129	B	151	PHE	0	0.038	0.041	16.445	0.005	0.005	0.000	0.000	0.000	0.000
130	B	152	LEU	0	-0.062	-0.035	15.583	0.011	0.011	0.000	0.000	0.000	0.000
131	B	153	ILE	0	-0.065	-0.028	17.238	0.022	0.022	0.000	0.000	0.000	0.000
132	B	154	ASP	-1	-0.837	-0.904	19.508	0.059	0.059	0.000	0.000	0.000	0.000
133	B	155	PHE	0	-0.042	-0.025	16.549	-0.032	-0.032	0.000	0.000	0.000	0.000
134	B	156	LEU	0	-0.081	-0.007	12.326	0.040	0.040	0.000	0.000	0.000	0.000
135	B	157	VAL	0	0.003	-0.010	11.748	-0.043	-0.043	0.000	0.000	0.000	0.000
136	B	158	PHE	0	0.011	-0.005	6.978	0.140	0.140	0.000	0.000	0.000	0.000
137	B	159	THR	0	0.015	-0.004	7.500	-0.100	-0.100	0.000	0.000	0.000	0.000
138	B	160	LYS	1	0.861	0.930	5.674	0.178	0.178	0.000	0.000	0.000	0.000
139	B	161	VAL	0	-0.039	-0.028	2.530	-1.127	0.007	0.521	-0.298	-1.358	0.001
140	B	162	GLU	-1	-0.902	-0.947	2.761	-1.941	-0.260	0.251	-0.763	-1.169	-0.005
141	B	163	GLN	0	-0.024	-0.025	4.946	-0.045	0.036	-0.001	-0.003	-0.076	0.000
142	B	164	ASN	0	-0.057	-0.033	5.589	-0.118	-0.118	0.000	0.000	0.000	0.000
143	B	165	GLY	0	0.075	0.049	2.476	-1.107	-0.576	0.775	-0.569	-0.737	0.002
144	B	166	TYR	0	-0.101	-0.081	3.074	-0.199	0.595	0.331	0.225	-1.350	-0.003
145	B	167	LEU	0	0.032	0.016	2.184	-3.584	-2.100	6.235	-3.519	-4.200	-0.023
146	B	168	GLN	0	-0.031	-0.021	4.088	-0.755	-0.629	0.003	-0.050	-0.079	0.000
147	B	169	VAL	0	-0.067	-0.051	7.321	0.360	0.360	0.000	0.000	0.000	0.000
148	B	170	ALA	0	0.010	0.003	9.324	-0.039	-0.039	0.000	0.000	0.000	0.000
149	B	171	GLY	0	0.143	0.087	12.705	-0.045	-0.045	0.000	0.000	0.000	0.000
150	B	172	VAL	0	-0.028	-0.011	13.975	0.057	0.057	0.000	0.000	0.000	0.000
151	B	173	CYS	0	-0.025	-0.016	10.953	0.013	0.013	0.000	0.000	0.000	0.000
152	B	174	LEU	0	0.067	0.021	8.532	-0.058	-0.058	0.000	0.000	0.000	0.000
153	B	175	ASN	0	-0.060	-0.030	9.975	-0.097	-0.097	0.000	0.000	0.000	0.000
154	B	176	GLN	0	-0.050	-0.019	11.564	0.000	0.000	0.000	0.000	0.000	0.000
155	B	177	TYR	0	-0.111	-0.075	13.931	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	186	LYS	1	0.972	0.973	38.189	0.029	0.029	0.000	0.000	0.000	0.000
157	B	187	TRP	0	0.015	0.007	39.390	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	188	TYR	0	0.061	0.034	33.084	0.001	0.001	0.000	0.000	0.000	0.000
159	B	189	LYS	1	0.935	0.961	39.822	0.027	0.027	0.000	0.000	0.000	0.000
160	B	190	ASN	0	0.000	0.003	43.247	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	191	ASN	0	0.016	0.022	46.183	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:LEU)