FMO DATABASE

FMODB ID: 2KZRR

Calculation Name: 4BHC-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1510006.681529
FMO2-HF: Nuclear repulsion	1448170.695391
FMO2-HF: Total energy	-61835.986137
FMO2-MP2: Total energy	-62018.616406

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.
-2.857	2.69	2.173	-2.824	-4.894	-0.018

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 : -0.029 / q_NPA : -0.019

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	0.798	0.914	3.415	-0.046	1.785	0.051	-0.750	-1.132	-0.001
4	A	4	TYR	0	0.032	0.001	5.226	-0.577	-0.543	0.000	-0.004	-0.030	0.000
5	A	5	ARG	1	0.949	0.973	8.842	-0.206	-0.206	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.018	-0.012	12.297	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.040	-0.018	15.612	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.894	-0.961	18.998	0.114	0.114	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.048	-0.043	22.535	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.064	0.026	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.055	-0.018	24.463	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.009	0.001	24.554	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.041	0.033	20.350	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.009	0.012	19.120	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.012	-0.010	12.839	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.007	0.001	13.498	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.027	-0.002	8.648	0.148	0.148	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.100	0.066	8.027	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.002	-0.015	4.555	-0.122	-0.032	0.000	-0.029	-0.061	0.000
20	A	20	GLY	0	0.001	-0.004	6.015	0.209	0.209	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.019	-0.014	7.757	0.186	0.186	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.028	0.028	9.864	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.025	0.006	10.475	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.037	9.415	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.057	-0.035	10.785	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.051	0.027	13.190	0.064	0.064	0.000	0.000	0.000	0.000
27	A	27	ARG	0	0.053	0.039	16.119	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.046	0.002	17.412	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.008	-0.003	13.500	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.888	-0.954	18.199	0.106	0.106	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.056	-0.027	20.773	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.046	-0.021	19.752	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.022	-0.021	14.672	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.817	-0.905	11.982	-0.247	-0.247	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.002	0.008	11.583	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.054	-0.054	8.135	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.023	0.024	7.303	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.041	-0.024	7.429	0.267	0.267	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.065	-0.017	3.068	-1.184	-0.486	0.047	-0.121	-0.624	0.000
40	A	40	TRP	0	0.029	0.005	3.259	0.192	1.534	1.827	-1.337	-1.831	-0.014
41	A	41	THR	0	0.000	-0.009	3.220	-2.259	-0.684	0.248	-0.569	-1.253	-0.003
42	A	42	PRO	0	-0.004	-0.001	5.316	-0.605	-0.628	0.000	-0.014	0.037	0.000
43	A	43	ASP	-1	-0.819	-0.916	8.213	1.362	1.362	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.016	-0.021	10.016	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.004	0.015	12.733	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.037	0.002	10.415	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.012	-0.022	9.347	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.021	-0.001	14.331	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.050	0.039	17.419	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.032	0.012	16.958	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.003	17.248	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.899	-0.930	19.855	0.144	0.144	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.011	-0.011	21.175	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.023	-0.017	19.251	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.005	-0.016	22.764	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.038	0.033	25.441	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.071	-0.037	25.916	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.085	-0.073	23.745	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.002	0.016	28.781	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.045	-0.012	31.106	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.928	-0.968	31.301	0.055	0.055	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.067	-0.009	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.036	-0.031	30.178	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.966	-0.998	28.240	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.040	-0.025	22.676	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.926	-0.943	22.025	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.004	-0.009	16.769	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.924	-0.943	14.624	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.045	-0.040	15.048	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.910	-0.960	12.018	-0.726	-0.726	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.058	-0.024	13.835	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.974	0.987	7.857	1.200	1.200	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.008	-0.003	15.468	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.019	18.250	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.836	-0.926	21.412	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.001	-0.008	23.736	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.027	0.004	20.643	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.024	0.032	18.781	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.932	0.964	22.670	0.164	0.164	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.012	0.000	25.674	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.005	-0.012	18.467	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.964	0.976	24.158	0.158	0.158	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.023	0.022	25.693	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.033	0.005	24.682	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.014	-0.008	22.084	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.094	-0.046	26.662	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.052	-0.014	30.041	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.044	0.036	30.820	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.047	0.016	30.961	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.028	-0.010	33.018	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.947	-0.955	35.051	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.060	-0.041	34.526	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.920	0.960	34.013	0.053	0.053	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.049	0.033	35.277	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.010	-0.026	30.262	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.026	-0.009	34.693	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.842	-0.926	36.862	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.000	0.010	30.512	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.043	-0.023	33.682	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.901	-0.957	34.726	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.019	0.008	32.149	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.063	-0.039	29.687	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.050	-0.023	32.785	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.052	-0.028	34.131	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.067	0.037	36.061	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.037	0.014	38.607	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.033	-0.014	33.455	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.040	0.011	33.492	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.944	0.943	33.255	0.071	0.071	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.036	0.027	30.370	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.066	0.045	28.808	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.028	0.015	28.148	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.044	-0.029	27.297	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.004	0.002	24.592	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.008	-0.011	23.770	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.083	-0.035	23.868	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.052	-0.029	19.381	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.005	-0.009	19.036	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.014	0.027	15.074	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.023	0.002	15.715	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.010	-0.013	17.955	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.011	0.005	21.003	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.026	0.001	19.164	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.014	0.023	20.558	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.033	0.030	23.078	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.076	-0.042	23.803	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.035	-0.038	26.364	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.826	0.921	28.887	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.017	0.012	30.221	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.039	-0.020	32.490	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.023	-0.016	35.169	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.062	0.017	37.343	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.032	-0.021	40.128	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.050	0.039	39.414	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.913	0.953	37.597	0.033	0.033	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.031	0.032	33.162	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.022	-0.022	30.487	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.005	27.927	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.024	0.009	26.914	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.071	0.028	25.504	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.022	0.017	26.555	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.005	-0.013	26.860	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.019	-0.004	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.012	-0.010	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.978	1.023	23.985	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.940	0.975	26.917	0.064	0.064	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.913	0.962	29.937	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.050	0.033	30.872	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.009	-0.002	26.149	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.043	-0.026	30.878	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.950	-0.983	33.829	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.010	0.003	30.620	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.718	-0.849	30.398	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.930	0.959	34.524	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.129	-0.054	36.949	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	1.000	1.009	35.864	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.015	0.009	38.397	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.021	-0.031	40.345	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.009	0.004	39.445	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.877	-0.934	41.027	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.059	-0.045	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.045	0.023	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.061	-0.026	46.528	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.138	-0.071	47.462	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-2	-1.868	-1.912	51.226	0.025	0.025	0.000	0.000	0.000	0.000

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