FMO DATABASE

FMODB ID: 1NZYZ

Calculation Name: 4BHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHC

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJW5

Base Structure: X-ray

Registration Date: 2023-09-24

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	-1511050.360766
FMO2-HF: Nuclear repulsion	1449212.710274
FMO2-HF: Total energy	-61837.650492
FMO2-MP2: Total energy	-62020.268912

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(A:1:MET)

Summations of interaction energy for fragment #1(A: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.
-8.89	-2.028	2.699	-3.706	-5.855	-0.019

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

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 : 0.001

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	A	3	HIS	1	0.790	0.912	3.707	1.203	3.787	0.008	-1.214	-1.379	0.004
4	A	4	TYR	0	0.024	-0.007	5.423	-0.327	-0.327	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.902	0.956	9.067	0.373	0.373	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.003	-0.007	12.486	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.017	-0.001	15.826	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.874	-0.949	19.199	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.059	-0.041	22.751	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.057	0.022	25.239	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.061	-0.024	24.553	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.004	-0.003	24.411	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.041	0.017	20.337	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.018	0.013	19.175	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.013	-0.014	12.715	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.018	-0.001	13.747	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.033	-0.004	8.449	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.093	0.060	8.258	0.137	0.137	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.001	-0.017	4.828	-0.628	-0.628	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.007	-0.007	6.135	0.576	0.576	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.066	-0.045	7.871	0.179	0.179	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.013	0.021	10.122	0.136	0.136	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.034	0.005	10.591	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.039	9.433	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.067	-0.036	10.577	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.054	0.032	13.125	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ARG	0	0.081	0.051	15.992	0.043	0.043	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.032	0.018	17.231	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.014	-0.002	13.379	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.910	-0.962	17.953	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.052	-0.026	20.110	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.065	-0.030	18.882	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.007	-0.014	14.192	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.814	-0.894	11.293	-0.723	-0.723	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.002	0.008	11.394	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.033	-0.053	7.756	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.003	0.020	6.697	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.053	-0.035	6.993	0.122	0.122	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.062	-0.013	2.862	-1.128	-0.399	0.151	-0.109	-0.771	0.000
40	A	40	TRP	0	0.027	0.004	2.480	-3.701	-1.724	1.855	-1.659	-2.173	-0.022
41	A	41	THR	0	0.016	-0.001	3.119	-3.179	-1.601	0.685	-0.702	-1.561	-0.001
42	A	42	PRO	0	-0.001	0.004	5.392	-0.962	-0.968	0.000	-0.022	0.029	0.000
43	A	43	ASP	-1	-0.838	-0.920	8.149	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.010	-0.012	10.065	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.012	0.001	12.765	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.023	0.014	10.393	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.005	-0.013	9.225	0.091	0.091	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.024	0.002	14.046	0.047	0.047	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.034	0.031	17.086	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.030	0.009	16.970	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.003	17.301	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.890	-0.923	20.012	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.026	-0.004	21.827	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	-0.015	19.405	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.010	-0.015	22.920	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.045	0.032	25.620	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.087	-0.063	26.156	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.075	-0.067	23.978	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.001	0.014	28.995	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.045	-0.015	31.306	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.946	-0.970	31.295	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.057	-0.011	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.008	-0.014	30.199	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.996	-1.003	28.398	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.032	-0.023	22.827	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.919	-0.943	22.529	-0.249	-0.249	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.005	-0.010	16.856	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.862	-0.903	13.901	-0.555	-0.555	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.018	-0.031	15.141	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.848	-0.917	11.500	-1.009	-1.009	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.021	-0.002	13.847	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.893	0.939	7.833	1.471	1.471	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.030	0.007	15.482	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.036	-0.042	18.453	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.848	-0.930	21.556	-0.254	-0.254	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.006	-0.013	23.747	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.039	0.033	20.240	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.006	0.012	18.253	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.861	0.923	22.682	0.207	0.207	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.013	0.001	25.837	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.003	-0.025	18.542	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.969	0.982	24.286	0.234	0.234	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.021	0.020	25.704	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.028	0.008	24.730	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.014	-0.006	22.065	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.096	-0.052	26.741	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.047	-0.011	30.090	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.043	0.034	30.851	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.050	0.009	30.909	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.025	-0.003	33.040	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.886	-0.911	34.990	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.053	-0.043	34.478	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.831	0.911	34.012	0.142	0.142	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.005	-0.028	35.291	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.037	-0.047	30.136	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.020	-0.008	34.759	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.750	-0.847	37.039	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.009	0.004	30.548	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.043	-0.023	33.800	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.876	-0.951	34.853	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.035	0.000	32.073	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.024	-0.015	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.020	-0.005	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.050	-0.023	34.194	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.067	0.036	36.119	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.028	0.013	38.738	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.036	-0.014	33.643	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.043	0.011	33.625	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.948	0.947	33.356	0.116	0.116	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.029	0.024	30.570	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.061	0.040	28.938	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.026	0.016	28.237	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.032	-0.022	27.453	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.003	0.012	24.711	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.043	-0.036	23.860	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.062	-0.024	23.898	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.070	-0.044	19.819	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.003	-0.009	19.110	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.001	0.020	14.954	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.021	0.003	15.298	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.009	-0.008	17.914	0.044	0.044	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.004	0.005	20.921	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.034	0.001	19.153	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.016	0.020	20.562	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.016	0.019	23.059	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.039	-0.013	23.715	0.017	0.017	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.048	-0.038	26.350	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.819	0.901	28.833	0.202	0.202	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.019	0.011	30.220	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.023	-0.017	32.489	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.011	-0.007	35.165	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.063	0.017	37.364	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.028	-0.018	39.947	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.045	0.036	39.383	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.906	0.950	37.615	0.095	0.095	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.040	0.038	33.065	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.005	-0.018	30.559	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.004	27.888	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.019	0.008	26.445	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.076	0.033	25.080	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.026	0.016	26.097	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.011	-0.004	26.727	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.010	0.003	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.022	0.006	30.824	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.940	0.997	22.059	0.218	0.218	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.930	0.973	27.454	0.199	0.199	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.894	0.938	29.829	0.113	0.113	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.057	0.037	30.719	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	0.001	26.037	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.044	-0.028	30.734	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.963	-0.991	33.712	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.003	0.010	30.699	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.699	-0.805	30.265	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.926	0.961	34.599	0.098	0.098	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.122	-0.055	37.109	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.958	0.990	35.168	0.120	0.120	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.024	0.016	38.618	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.011	-0.025	40.544	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.006	0.002	39.498	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.826	-0.895	41.045	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.020	-0.019	43.871	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.002	-0.020	46.493	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.072	-0.032	45.867	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.087	-0.039	47.218	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.968	-0.966	51.255	-0.042	-0.042	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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