FMO DATABASE

FMODB ID: 1N86Z

Calculation Name: 3BN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BN6

Chain ID: A

ChEMBL ID:

UniProt ID: Q95114

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1643976.537528
FMO2-HF: Nuclear repulsion	1581527.885114
FMO2-HF: Total energy	-62448.652413
FMO2-MP2: Total energy	-62633.672449

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:158:CYS)

Summations of interaction energy for fragment #1(A:158:CYS)

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.
-37.041	-26.59	22.068	-10.143	-22.372	0.012

Interaction energy analysis for fragmet #1(A:158:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / 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	GLU	-1	-0.826	-0.906	1.978	-14.368	-9.357	7.058	-5.918	-6.150	0.023
4	A	4	PRO	0	-0.019	-0.029	3.629	-3.876	-3.258	0.040	-0.041	-0.617	0.000
5	A	5	LEU	0	-0.023	-0.006	2.767	0.775	1.138	1.321	0.325	-2.009	0.006
6	A	6	GLY	0	0.039	0.030	6.369	0.589	0.589	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.058	-0.026	9.756	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.880	0.919	12.082	0.629	0.629	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.828	-0.891	11.261	0.448	0.448	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.083	-0.052	14.471	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.026	-0.022	10.879	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.012	0.018	9.611	0.059	0.059	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.038	0.024	12.943	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.071	0.008	16.624	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.925	0.965	17.577	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.049	-0.020	12.928	0.096	0.096	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.011	0.015	15.107	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.024	-0.019	17.605	0.083	0.083	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.002	-0.016	19.417	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.011	-0.009	21.893	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.008	-0.033	24.879	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.010	-0.019	25.062	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.011	0.014	26.895	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.882	0.947	29.471	0.204	0.204	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.031	0.021	32.387	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.001	-0.010	34.613	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.015	0.016	36.174	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.004	0.008	36.583	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.041	0.013	32.876	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.015	0.014	32.702	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.003	-0.004	32.313	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.017	-0.030	28.688	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.002	0.011	25.222	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.039	0.003	23.908	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.022	0.008	20.603	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.008	0.007	18.714	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.004	19.541	0.047	0.047	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.012	0.018	17.250	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.743	0.869	14.977	0.171	0.171	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.012	-0.019	12.126	0.085	0.085	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.795	-0.883	15.266	-0.468	-0.468	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.014	0.027	18.371	0.133	0.133	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.021	-0.020	20.230	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.013	0.006	24.002	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.897	0.946	27.247	0.134	0.134	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.012	0.007	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.035	-0.015	23.151	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.044	0.013	20.986	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.003	-0.002	20.425	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	-0.020	22.185	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.015	0.024	24.718	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.039	0.006	26.148	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.077	-0.055	29.120	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.030	-0.008	28.508	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.058	0.031	28.189	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.037	0.016	25.489	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.057	-0.026	25.296	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.773	-0.805	24.756	-0.411	-0.411	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.008	-0.025	19.888	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.020	0.013	16.346	0.066	0.066	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.029	0.008	15.926	-0.132	-0.132	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.011	0.005	11.065	0.112	0.112	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.758	-0.835	12.703	-0.480	-0.480	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.022	0.011	6.542	0.117	0.117	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.021	-0.015	8.706	0.450	0.450	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.068	-0.040	7.347	0.430	0.430	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.016	0.001	6.129	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.882	0.956	2.550	-5.183	-2.526	0.797	-1.240	-2.214	0.011
69	A	69	ARG	1	0.947	0.974	2.002	-5.548	-5.145	6.606	-2.156	-4.852	0.015
70	A	70	VAL	0	-0.013	-0.009	1.941	-15.212	-18.270	5.801	0.529	-3.272	-0.037
71	A	71	THR	0	-0.011	-0.043	3.077	2.299	3.638	0.478	-0.013	-1.803	-0.001
72	A	72	GLY	0	0.024	0.006	4.710	2.360	2.505	-0.001	-0.017	-0.126	0.000
73	A	73	ILE	0	-0.024	0.010	6.225	-0.892	-0.892	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.010	-0.005	8.773	0.335	0.335	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.001	0.004	11.533	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.013	-0.011	14.939	0.062	0.062	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.041	0.026	18.298	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.004	-0.003	21.688	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.858	0.909	24.570	0.311	0.311	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.818	-0.905	28.407	-0.251	-0.251	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.015	-0.001	31.044	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.006	0.007	33.364	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.024	-0.007	32.599	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.028	-0.018	27.091	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.006	0.008	26.545	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.003	-0.004	22.286	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.004	0.010	20.036	0.039	0.039	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.014	-0.001	20.863	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.003	0.003	20.303	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.008	-0.004	13.927	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.921	0.979	17.577	0.653	0.653	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.015	-0.014	11.297	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.023	0.017	14.607	0.095	0.095	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.003	-0.005	11.577	-0.191	-0.191	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.088	0.040	13.036	0.176	0.176	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.789	-0.905	10.671	-0.766	-0.766	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.774	-0.853	13.426	-0.303	-0.303	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.009	0.009	16.306	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.095	-0.061	17.614	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.080	-0.060	19.219	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.002	-0.011	14.807	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.017	-0.002	16.013	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.803	-0.866	16.141	-0.867	-0.867	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.036	-0.031	11.791	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.866	0.934	15.649	0.779	0.779	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.750	-0.853	16.261	-1.205	-1.205	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.016	-0.031	16.019	0.083	0.083	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.018	0.020	18.925	0.034	0.034	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.049	-0.008	20.851	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.015	-0.017	22.746	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.894	-0.931	23.967	-0.491	-0.491	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.076	-0.080	19.557	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.778	0.888	15.662	1.254	1.254	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.016	-0.011	17.860	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.003	0.002	13.326	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.009	0.007	17.042	0.074	0.074	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.032	0.008	17.430	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.058	-0.031	18.250	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.079	0.030	20.756	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.784	-0.855	23.369	-0.482	-0.482	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.030	0.015	22.977	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.003	-0.013	21.495	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.009	-0.011	20.215	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.069	-0.056	14.987	-0.151	-0.151	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.839	0.925	15.798	1.269	1.269	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.946	0.982	9.507	1.869	1.869	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.032	-0.016	11.180	0.371	0.371	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.027	0.001	8.196	-0.513	-0.513	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.044	-0.014	6.960	0.670	0.670	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.837	-0.918	9.459	-1.416	-1.416	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.014	0.001	11.027	0.311	0.311	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.018	-0.007	6.152	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.035	0.030	8.185	0.703	0.703	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.059	-0.057	5.881	-0.306	-0.306	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.007	0.017	6.992	0.253	0.253	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.826	0.892	7.320	-0.171	-0.171	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.040	-0.012	9.415	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.019	0.001	8.821	-0.172	-0.172	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.850	0.933	12.313	0.946	0.946	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.009	0.006	12.822	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.034	-0.040	16.156	0.075	0.075	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.026	-0.017	19.625	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.022	-0.010	21.655	0.040	0.040	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.040	0.029	23.502	0.055	0.055	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.018	-0.021	23.774	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.048	0.041	25.838	0.029	0.029	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.009	-0.013	27.896	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.854	0.926	27.712	0.346	0.346	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.000	0.026	23.001	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.013	-0.012	22.921	0.040	0.040	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.031	-0.018	16.920	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.794	0.913	17.354	0.589	0.589	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.005	-0.009	11.310	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.758	-0.876	8.060	-0.982	-0.982	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.015	0.001	6.203	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.025	-0.006	3.826	-1.286	1.687	-0.032	-1.612	-1.329	-0.005

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:158:CYS)