FMO DATABASE

FMODB ID: R9Y18

Calculation Name: 3BZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q882E2

Base Structure: X-ray

Registration Date: 2023-06-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1711115.309143
FMO2-HF: Nuclear repulsion	1644824.968001
FMO2-HF: Total energy	-66290.341142
FMO2-MP2: Total energy	-66482.793565

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-1.231	0.555	-0.025	-0.803	-0.957	-0.002

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.033

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	15	GLU	-1	-0.936	-0.958	3.817	-0.695	1.091	-0.025	-0.803	-0.957	-0.002
4	A	16	ALA	0	0.014	0.012	6.027	0.191	0.191	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.008	-0.020	9.551	0.021	0.021	0.000	0.000	0.000	0.000
6	A	18	GLN	0	-0.005	0.014	11.796	0.084	0.084	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.063	-0.022	15.250	0.023	0.023	0.000	0.000	0.000	0.000
8	A	20	ASN	0	0.059	0.010	18.072	0.020	0.020	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.101	0.042	21.564	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.068	-0.050	24.384	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.810	-0.896	19.743	-0.148	-0.148	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.037	0.027	20.125	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	25	ARG	1	0.820	0.914	22.321	0.090	0.090	0.000	0.000	0.000	0.000
14	A	26	ILE	0	0.046	0.012	24.075	0.001	0.001	0.000	0.000	0.000	0.000
15	A	27	LEU	0	0.017	0.009	18.638	0.002	0.002	0.000	0.000	0.000	0.000
16	A	28	GLY	0	0.067	0.039	22.856	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	29	CYS	0	-0.065	-0.023	24.868	0.005	0.005	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.064	-0.030	23.877	0.005	0.005	0.000	0.000	0.000	0.000
19	A	31	ILE	0	0.008	0.011	20.813	0.003	0.003	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.750	-0.849	25.241	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.809	0.893	28.610	0.094	0.094	0.000	0.000	0.000	0.000
22	A	34	GLN	0	0.018	0.026	24.483	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	35	ALA	0	0.010	0.010	28.137	0.002	0.002	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.081	-0.057	29.975	0.008	0.008	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.076	-0.048	33.001	0.007	0.007	0.000	0.000	0.000	0.000
26	A	38	PRO	0	0.108	0.067	31.968	0.002	0.002	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.879	-0.940	33.166	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.098	-0.058	34.819	0.007	0.007	0.000	0.000	0.000	0.000
29	A	41	TYR	0	-0.027	0.008	24.847	0.001	0.001	0.000	0.000	0.000	0.000
30	A	42	PRO	0	0.029	0.011	28.197	0.002	0.002	0.000	0.000	0.000	0.000
31	A	43	LEU	0	0.001	0.029	29.413	0.009	0.009	0.000	0.000	0.000	0.000
32	A	44	THR	0	0.018	0.013	30.893	0.000	0.000	0.000	0.000	0.000	0.000
33	A	45	LEU	0	0.057	0.021	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	ASN	0	0.035	0.008	33.045	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	47	ALA	0	0.025	0.030	34.311	0.000	0.000	0.000	0.000	0.000	0.000
36	A	48	LEU	0	0.045	0.029	27.810	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.028	-0.001	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.039	-0.011	33.725	0.001	0.001	0.000	0.000	0.000	0.000
39	A	51	ALA	0	-0.022	-0.001	31.819	0.000	0.000	0.000	0.000	0.000	0.000
40	A	52	CYS	0	0.004	-0.006	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	53	ASN	0	-0.010	-0.004	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	54	GLN	0	0.013	0.014	34.623	0.004	0.004	0.000	0.000	0.000	0.000
43	A	55	LYS	1	0.905	0.947	35.836	0.052	0.052	0.000	0.000	0.000	0.000
44	A	56	THR	0	0.023	0.025	37.366	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	SER	0	0.006	-0.026	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.687	0.821	31.074	0.087	0.087	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.922	-0.910	30.178	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.119	0.053	28.861	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	61	VAL	0	-0.005	-0.032	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	62	MET	0	-0.032	0.001	27.344	0.002	0.002	0.000	0.000	0.000	0.000
51	A	63	ASN	0	-0.031	-0.042	33.571	0.001	0.001	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.013	0.033	29.333	0.004	0.004	0.000	0.000	0.000	0.000
53	A	65	THR	0	0.022	-0.006	33.604	0.001	0.001	0.000	0.000	0.000	0.000
54	A	66	GLN	0	0.011	-0.019	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.036	0.020	32.883	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	68	GLN	0	0.089	0.066	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	69	VAL	0	0.051	0.017	28.909	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	70	GLY	0	0.022	0.004	28.146	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.022	-0.016	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	72	SER	0	0.028	0.009	24.446	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.012	0.006	23.363	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.970	0.982	23.651	0.027	0.027	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.032	-0.002	21.582	0.001	0.001	0.000	0.000	0.000	0.000
64	A	76	LEU	0	0.031	-0.003	18.720	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.900	-0.940	18.604	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.013	-0.011	19.067	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	79	ARG	1	0.806	0.909	14.657	0.225	0.225	0.000	0.000	0.000	0.000
68	A	80	GLY	0	-0.003	0.008	14.331	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.009	-0.008	14.018	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.034	-0.018	17.492	0.003	0.003	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.858	0.913	20.760	0.117	0.117	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.001	0.011	23.070	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.072	-0.039	26.552	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	MET	0	0.002	0.006	29.042	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.008	-0.010	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	88	SER	0	-0.013	-0.005	35.485	0.001	0.001	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.929	0.975	38.092	0.053	0.053	0.000	0.000	0.000	0.000
78	A	90	ALA	0	-0.006	-0.019	36.695	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.858	-0.918	31.602	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.835	0.893	31.258	0.076	0.076	0.000	0.000	0.000	0.000
81	A	93	TRP	0	0.028	0.008	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.844	-0.914	24.119	-0.136	-0.136	0.000	0.000	0.000	0.000
83	A	95	HIS	0	0.014	-0.006	20.988	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	96	LYS	1	0.845	0.916	17.248	0.230	0.230	0.000	0.000	0.000	0.000
85	A	97	VAL	0	0.056	0.020	16.461	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.845	-0.908	15.643	-0.324	-0.324	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.920	0.950	14.702	0.270	0.270	0.000	0.000	0.000	0.000
88	A	100	GLY	0	-0.041	-0.020	12.957	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	101	LEU	0	0.002	0.000	11.167	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.962	-0.963	9.287	-1.188	-1.188	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.011	0.003	13.048	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.008	0.002	15.811	0.034	0.034	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.078	0.013	19.092	0.005	0.005	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.047	0.033	22.120	0.007	0.007	0.000	0.000	0.000	0.000
95	A	107	GLN	0	0.036	0.011	15.580	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.002	0.025	18.649	0.005	0.005	0.000	0.000	0.000	0.000
97	A	109	ILE	0	0.009	0.002	20.406	0.016	0.016	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.004	0.009	21.472	0.011	0.011	0.000	0.000	0.000	0.000
99	A	111	THR	0	0.013	-0.008	17.775	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.015	0.007	20.533	0.012	0.012	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.012	-0.018	23.523	0.014	0.014	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.029	-0.013	20.735	0.012	0.012	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.036	-0.010	19.477	0.010	0.010	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.101	-0.053	23.309	0.014	0.014	0.000	0.000	0.000	0.000
105	A	117	ARG	1	0.904	0.936	26.647	0.104	0.104	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.072	0.074	24.564	0.007	0.007	0.000	0.000	0.000	0.000
107	A	119	PRO	0	0.045	-0.005	24.460	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	120	GLN	0	-0.079	-0.022	25.685	0.013	0.013	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.031	-0.034	26.742	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.079	0.026	26.677	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	123	SER	0	-0.001	-0.003	28.851	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.763	-0.865	30.781	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.022	0.015	24.952	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.018	0.031	28.927	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	127	THR	0	-0.043	-0.026	30.893	0.003	0.003	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.711	0.821	30.578	0.097	0.097	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.000	-0.015	28.111	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	ASN	0	0.015	0.014	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.936	0.967	33.449	0.084	0.084	0.000	0.000	0.000	0.000
120	A	132	MET	0	-0.083	-0.028	27.875	0.003	0.003	0.000	0.000	0.000	0.000
121	A	133	HIS	0	0.029	-0.010	26.019	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.924	-0.949	29.140	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	135	PHE	0	-0.085	-0.033	24.477	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.877	-0.931	29.991	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.829	-0.933	30.855	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	138	SER	0	-0.001	-0.026	29.789	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	139	GLU	-1	-0.952	-0.966	27.396	-0.162	-0.162	0.000	0.000	0.000	0.000
128	A	140	GLN	0	-0.001	-0.003	26.159	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.031	-0.017	24.650	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	142	VAL	0	0.044	0.021	23.485	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	143	HIS	0	0.024	0.025	22.083	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	144	GLN	0	0.001	-0.012	19.804	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.003	0.004	18.711	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	146	GLU	-1	-0.861	-0.938	18.195	-0.189	-0.189	0.000	0.000	0.000	0.000
135	A	147	ARG	1	0.854	0.921	15.485	0.288	0.288	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.003	-0.002	13.989	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	149	ILE	0	-0.014	0.007	13.897	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	150	ALA	0	-0.053	-0.026	12.963	0.023	0.023	0.000	0.000	0.000	0.000
139	A	151	ARG	1	0.785	0.879	9.129	0.789	0.789	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.026	0.039	9.272	0.028	0.028	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.036	-0.026	10.671	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	154	ALA	0	-0.009	-0.001	13.575	0.015	0.015	0.000	0.000	0.000	0.000
143	A	155	THR	0	0.022	0.005	15.605	0.007	0.007	0.000	0.000	0.000	0.000
144	A	156	LEU	0	-0.008	0.007	18.014	0.000	0.000	0.000	0.000	0.000	0.000
145	A	157	VAL	0	-0.015	-0.017	21.104	0.006	0.006	0.000	0.000	0.000	0.000
146	A	158	PRO	0	-0.003	0.013	22.640	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	ARG	1	0.860	0.907	25.472	0.084	0.084	0.000	0.000	0.000	0.000
148	A	160	GLN	0	0.001	-0.020	29.077	0.007	0.007	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.016	-0.014	32.157	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	162	GLY	0	0.063	0.034	35.941	0.002	0.002	0.000	0.000	0.000	0.000
151	A	163	GLN	0	-0.038	-0.024	32.961	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.910	0.947	33.593	0.053	0.053	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.793	-0.870	31.710	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.819	-0.873	26.404	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	167	ARG	1	0.841	0.917	26.577	0.084	0.084	0.000	0.000	0.000	0.000
156	A	168	TYR	0	0.027	0.021	21.107	0.004	0.004	0.000	0.000	0.000	0.000
157	A	169	MET	0	0.002	0.023	20.190	0.006	0.006	0.000	0.000	0.000	0.000
158	A	170	HIS	0	0.052	0.010	18.037	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	171	LEU	0	-0.028	-0.019	13.178	0.018	0.018	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.007	-0.006	13.465	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	173	GLY	0	-0.007	-0.014	15.475	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.836	-0.912	16.436	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	175	PRO	0	-0.006	-0.009	14.820	0.003	0.003	0.000	0.000	0.000	0.000
164	A	176	GLU	-1	-0.951	-0.980	17.300	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	177	ASP	-1	-0.953	-0.970	20.552	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.148	-0.082	18.066	0.001	0.001	0.000	0.000	0.000	0.000
167	A	179	GLN	0	-0.059	-0.012	20.596	0.003	0.003	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.971	-0.977	22.415	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)