FMO DATABASE

FMODB ID: Z2Q6N

Calculation Name: 3BK6-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BK6

Chain ID: A

ChEMBL ID:

UniProt ID: O59180

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	171
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1411811.322998
FMO2-HF: Nuclear repulsion	1344309.34743
FMO2-HF: Total energy	-67501.975568
FMO2-MP2: Total energy	-67698.383349

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:55:MET )

Summations of interaction energy for fragment #1(A:55: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.
-1.093	2.73	0.21	-1.54	-2.492	-0.002

Interaction energy analysis for fragmet #1(A:55:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.003

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	57	PHE	0	-0.010	-0.005	3.208	-1.530	2.247	0.210	-1.537	-2.450	-0.002
4	A	58	GLU	-1	-0.925	-0.969	5.282	-0.176	-0.130	0.000	-0.003	-0.042	0.000
5	A	59	LYS	1	0.901	0.954	8.730	0.479	0.479	0.000	0.000	0.000	0.000
6	A	60	ALA	0	0.062	0.040	11.974	0.038	0.038	0.000	0.000	0.000	0.000
7	A	61	VAL	0	-0.005	-0.001	13.100	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	62	ILE	0	0.005	-0.007	15.951	0.038	0.038	0.000	0.000	0.000	0.000
9	A	63	VAL	0	0.021	0.011	18.552	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	64	ASP	-1	-0.830	-0.888	21.992	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	65	LEU	0	-0.030	-0.012	23.003	0.002	0.002	0.000	0.000	0.000	0.000
12	A	66	ARG	1	0.903	0.926	25.156	0.016	0.016	0.000	0.000	0.000	0.000
13	A	67	THR	0	-0.040	-0.021	25.723	0.004	0.004	0.000	0.000	0.000	0.000
14	A	68	GLN	0	-0.047	-0.020	20.828	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	69	VAL	0	0.012	0.002	25.331	0.007	0.007	0.000	0.000	0.000	0.000
16	A	70	LEU	0	-0.049	-0.022	25.217	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.909	-0.949	26.901	-0.109	-0.109	0.000	0.000	0.000	0.000
18	A	72	VAL	0	-0.046	-0.033	28.556	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	73	PRO	0	-0.027	-0.005	28.986	0.001	0.001	0.000	0.000	0.000	0.000
20	A	74	VAL	0	0.040	0.003	31.584	0.007	0.007	0.000	0.000	0.000	0.000
21	A	75	GLN	0	-0.036	-0.010	34.692	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	76	GLU	-1	-0.882	-0.938	37.329	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	77	THR	0	-0.075	-0.054	40.626	0.001	0.001	0.000	0.000	0.000	0.000
24	A	78	ILE	0	0.025	0.009	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	79	THR	0	0.007	0.026	46.574	0.001	0.001	0.000	0.000	0.000	0.000
26	A	80	LYS	1	0.981	0.978	48.293	0.025	0.025	0.000	0.000	0.000	0.000
27	A	81	ASP	-1	-0.925	-0.957	50.680	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.024	0.014	51.490	0.000	0.000	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.044	-0.012	49.472	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	84	PRO	0	-0.025	0.003	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	85	VAL	0	0.024	0.003	43.759	0.001	0.001	0.000	0.000	0.000	0.000
32	A	86	ARG	1	0.863	0.916	39.804	0.077	0.077	0.000	0.000	0.000	0.000
33	A	87	VAL	0	0.024	0.018	39.608	0.002	0.002	0.000	0.000	0.000	0.000
34	A	88	ASN	0	0.055	0.045	34.591	0.002	0.002	0.000	0.000	0.000	0.000
35	A	89	ALA	0	0.003	-0.007	34.266	0.006	0.006	0.000	0.000	0.000	0.000
36	A	90	VAL	0	-0.027	0.016	31.244	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	91	VAL	0	0.013	0.010	29.501	0.009	0.009	0.000	0.000	0.000	0.000
38	A	92	TYR	0	-0.023	-0.011	29.578	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	93	PHE	0	0.061	0.010	23.366	0.009	0.009	0.000	0.000	0.000	0.000
40	A	94	ARG	1	0.983	0.992	25.923	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	95	VAL	0	0.024	0.024	21.167	0.001	0.001	0.000	0.000	0.000	0.000
42	A	96	VAL	0	-0.066	-0.035	24.307	0.010	0.010	0.000	0.000	0.000	0.000
43	A	97	ASP	-1	-0.829	-0.936	24.345	0.108	0.108	0.000	0.000	0.000	0.000
44	A	98	PRO	0	0.006	-0.010	19.388	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	99	VAL	0	0.034	0.026	19.766	0.004	0.004	0.000	0.000	0.000	0.000
46	A	100	LYS	1	0.937	0.977	21.106	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	101	ALA	0	0.022	0.018	20.651	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	102	VAL	0	-0.084	-0.042	15.676	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	103	THR	0	-0.030	-0.026	18.605	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	104	GLN	0	-0.075	-0.016	20.797	0.004	0.004	0.000	0.000	0.000	0.000
51	A	105	VAL	0	-0.014	0.003	21.879	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	106	LYS	1	0.951	0.992	16.333	0.169	0.169	0.000	0.000	0.000	0.000
53	A	107	ASN	0	0.066	0.005	17.971	0.014	0.014	0.000	0.000	0.000	0.000
54	A	108	TYR	0	0.106	0.049	18.097	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	109	ILE	0	0.019	0.043	19.520	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	110	MET	0	-0.019	-0.022	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	111	ALA	0	-0.018	0.002	23.118	0.006	0.006	0.000	0.000	0.000	0.000
58	A	112	THR	0	0.030	-0.005	25.048	0.008	0.008	0.000	0.000	0.000	0.000
59	A	113	SER	0	0.000	-0.003	25.531	0.001	0.001	0.000	0.000	0.000	0.000
60	A	114	GLN	0	-0.006	-0.015	27.181	0.009	0.009	0.000	0.000	0.000	0.000
61	A	115	ILE	0	0.032	0.029	29.186	0.002	0.002	0.000	0.000	0.000	0.000
62	A	116	SER	0	0.002	0.022	30.381	0.006	0.006	0.000	0.000	0.000	0.000
63	A	117	GLN	0	0.034	0.015	29.053	0.004	0.004	0.000	0.000	0.000	0.000
64	A	118	THR	0	-0.062	-0.021	33.346	0.004	0.004	0.000	0.000	0.000	0.000
65	A	119	THR	0	-0.002	-0.029	34.958	0.005	0.005	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.024	0.027	36.303	0.003	0.003	0.000	0.000	0.000	0.000
67	A	121	ARG	1	0.912	0.951	35.406	0.069	0.069	0.000	0.000	0.000	0.000
68	A	122	SER	0	-0.040	-0.028	39.303	0.003	0.003	0.000	0.000	0.000	0.000
69	A	123	VAL	0	0.016	-0.001	40.810	0.002	0.002	0.000	0.000	0.000	0.000
70	A	124	ILE	0	-0.021	-0.010	40.825	0.002	0.002	0.000	0.000	0.000	0.000
71	A	125	GLY	0	0.039	0.023	43.671	0.001	0.001	0.000	0.000	0.000	0.000
72	A	126	GLN	0	-0.139	-0.063	44.294	0.004	0.004	0.000	0.000	0.000	0.000
73	A	127	ALA	0	0.040	0.028	46.743	0.002	0.002	0.000	0.000	0.000	0.000
74	A	128	HIS	0	-0.011	-0.025	48.525	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	129	LEU	0	-0.026	-0.024	49.233	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	130	ASP	-1	-0.907	-0.981	49.979	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	131	GLU	-1	-0.823	-0.911	48.727	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	132	LEU	0	-0.045	-0.026	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	133	LEU	0	-0.084	-0.051	46.414	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	134	SER	0	-0.012	0.003	48.886	0.000	0.000	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.945	-0.961	48.995	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	136	ARG	1	0.904	0.964	41.562	0.047	0.047	0.000	0.000	0.000	0.000
83	A	137	ASP	-1	-0.885	-0.949	44.377	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	138	LYS	1	0.944	0.975	44.472	0.020	0.020	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.107	0.053	42.687	0.000	0.000	0.000	0.000	0.000	0.000
86	A	140	ASN	0	0.028	0.015	39.705	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	141	MET	0	-0.016	0.014	39.784	0.001	0.001	0.000	0.000	0.000	0.000
88	A	142	GLN	0	-0.007	-0.021	40.977	0.002	0.002	0.000	0.000	0.000	0.000
89	A	143	LEU	0	-0.001	-0.007	37.515	0.000	0.000	0.000	0.000	0.000	0.000
90	A	144	GLN	0	-0.098	-0.049	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	145	ARG	1	0.980	0.993	36.575	0.007	0.007	0.000	0.000	0.000	0.000
92	A	146	ILE	0	-0.028	-0.015	36.968	0.003	0.003	0.000	0.000	0.000	0.000
93	A	147	ILE	0	0.014	0.003	32.149	0.001	0.001	0.000	0.000	0.000	0.000
94	A	148	ASP	-1	-0.806	-0.934	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	149	GLU	-1	-0.944	-0.943	32.984	0.006	0.006	0.000	0.000	0.000	0.000
96	A	150	ALA	0	-0.035	-0.020	32.908	0.003	0.003	0.000	0.000	0.000	0.000
97	A	151	THR	0	0.005	-0.007	29.310	0.000	0.000	0.000	0.000	0.000	0.000
98	A	152	ASH	0	-0.108	-0.053	28.755	0.007	0.007	0.000	0.000	0.000	0.000
99	A	153	PRO	0	-0.049	-0.015	28.931	0.011	0.011	0.000	0.000	0.000	0.000
100	A	154	TRP	0	0.039	-0.008	24.493	0.005	0.005	0.000	0.000	0.000	0.000
101	A	155	GLY	0	0.005	0.013	24.519	0.005	0.005	0.000	0.000	0.000	0.000
102	A	156	ILE	0	-0.039	-0.012	23.611	0.004	0.004	0.000	0.000	0.000	0.000
103	A	157	LYS	1	0.982	0.998	27.206	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	158	VAL	0	-0.047	-0.025	29.909	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	159	THR	0	-0.069	-0.025	31.718	0.005	0.005	0.000	0.000	0.000	0.000
106	A	160	ALA	0	0.030	-0.006	33.619	0.002	0.002	0.000	0.000	0.000	0.000
107	A	161	VAL	0	-0.007	-0.007	33.525	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	162	GLU	-1	-0.901	-0.944	35.650	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	163	ILE	0	0.021	-0.013	36.609	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	164	LYS	1	0.902	0.960	32.625	0.097	0.097	0.000	0.000	0.000	0.000
111	A	165	ASP	-1	-0.927	-0.953	38.032	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	166	VAL	0	-0.024	-0.029	40.148	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	167	GLU	-1	-0.961	-0.967	40.986	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	168	LEU	0	0.037	-0.005	44.403	0.001	0.001	0.000	0.000	0.000	0.000
115	A	169	PRO	0	0.016	0.007	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	ALA	0	0.058	0.035	49.467	0.002	0.002	0.000	0.000	0.000	0.000
117	A	171	GLY	0	-0.041	-0.022	51.012	0.001	0.001	0.000	0.000	0.000	0.000
118	A	172	MET	0	0.034	0.007	52.538	0.002	0.002	0.000	0.000	0.000	0.000
119	A	173	GLN	0	0.085	0.037	50.656	0.000	0.000	0.000	0.000	0.000	0.000
120	A	174	LYS	1	0.948	0.977	53.475	0.048	0.048	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.029	0.002	56.606	0.002	0.002	0.000	0.000	0.000	0.000
122	A	176	MET	0	0.016	-0.009	52.693	0.001	0.001	0.000	0.000	0.000	0.000
123	A	177	ALA	0	-0.004	0.020	56.571	0.001	0.001	0.000	0.000	0.000	0.000
124	A	178	ARG	1	1.007	0.979	58.271	0.035	0.035	0.000	0.000	0.000	0.000
125	A	179	GLN	0	-0.029	-0.019	61.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	180	ALA	0	0.031	0.031	59.751	0.001	0.001	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.959	-0.977	61.761	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	182	ALA	0	-0.013	-0.009	63.572	0.001	0.001	0.000	0.000	0.000	0.000
129	A	183	GLU	-1	-0.937	-0.981	64.076	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	184	ARG	1	0.950	0.979	63.700	0.024	0.024	0.000	0.000	0.000	0.000
131	A	185	GLU	-1	-0.948	-0.976	65.640	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.928	0.971	69.178	0.021	0.021	0.000	0.000	0.000	0.000
133	A	187	ARG	1	1.016	1.014	63.738	0.020	0.020	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.025	0.032	69.641	0.001	0.001	0.000	0.000	0.000	0.000
135	A	189	ARG	1	0.954	0.968	71.219	0.020	0.020	0.000	0.000	0.000	0.000
136	A	190	ILE	0	0.002	0.009	71.210	0.001	0.001	0.000	0.000	0.000	0.000
137	A	191	THR	0	-0.015	-0.035	71.265	0.001	0.001	0.000	0.000	0.000	0.000
138	A	192	LEU	0	0.004	0.013	73.725	0.001	0.001	0.000	0.000	0.000	0.000
139	A	193	ALA	0	-0.002	-0.012	76.189	0.001	0.001	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.924	-0.947	76.464	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	195	ALA	0	0.017	0.004	76.827	0.001	0.001	0.000	0.000	0.000	0.000
142	A	196	GLU	-1	-0.923	-0.958	78.691	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.918	0.966	80.088	0.013	0.013	0.000	0.000	0.000	0.000
144	A	198	GLN	0	-0.023	-0.020	77.953	0.001	0.001	0.000	0.000	0.000	0.000
145	A	199	ALA	0	-0.012	0.000	82.606	0.001	0.001	0.000	0.000	0.000	0.000
146	A	200	ALA	0	-0.013	-0.024	84.208	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	GLU	-1	-0.953	-0.968	85.689	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	202	LYS	1	0.896	0.935	84.581	0.008	0.008	0.000	0.000	0.000	0.000
149	A	203	LEU	0	-0.048	-0.019	87.380	0.000	0.000	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.953	0.971	89.703	0.009	0.009	0.000	0.000	0.000	0.000
151	A	205	GLU	-1	-0.854	-0.913	89.125	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	206	ALA	0	-0.008	-0.010	91.097	0.000	0.000	0.000	0.000	0.000	0.000
153	A	207	ALA	0	-0.042	-0.031	92.946	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.906	-0.947	95.479	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	209	ILE	0	-0.045	-0.015	93.124	0.000	0.000	0.000	0.000	0.000	0.000
156	A	210	ILE	0	-0.059	-0.034	96.730	0.000	0.000	0.000	0.000	0.000	0.000
157	A	211	SER	0	-0.015	-0.010	98.463	0.000	0.000	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.985	-0.984	100.622	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	213	HIS	0	-0.019	-0.002	99.432	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	PRO	0	0.051	0.034	100.985	0.000	0.000	0.000	0.000	0.000	0.000
161	A	215	MET	0	-0.027	-0.027	101.714	0.000	0.000	0.000	0.000	0.000	0.000
162	A	216	ALA	0	0.024	0.022	97.264	0.000	0.000	0.000	0.000	0.000	0.000
163	A	217	LEU	0	-0.024	-0.017	94.499	0.000	0.000	0.000	0.000	0.000	0.000
164	A	218	GLN	0	-0.004	0.035	97.614	0.000	0.000	0.000	0.000	0.000	0.000
165	A	219	LEU	0	0.025	-0.010	98.606	0.000	0.000	0.000	0.000	0.000	0.000
166	A	220	ARG	1	0.981	0.999	91.606	0.006	0.006	0.000	0.000	0.000	0.000
167	A	221	THR	0	-0.045	-0.054	94.791	0.000	0.000	0.000	0.000	0.000	0.000
168	A	222	LEU	0	-0.056	-0.028	96.605	0.000	0.000	0.000	0.000	0.000	0.000
169	A	223	GLN	0	-0.034	-0.012	94.409	0.000	0.000	0.000	0.000	0.000	0.000
170	A	224	THR	0	0.014	0.023	93.060	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1	NME	0	-0.037	-0.017	94.556	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:MET )