FMO DATABASE

FMODB ID: 9GZ22

Calculation Name: 3H6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y9I4

Base Structure: X-ray

Registration Date: 2023-06-19

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1452683.86957
FMO2-HF: Nuclear repulsion	1394661.649264
FMO2-HF: Total energy	-58022.220305
FMO2-MP2: Total energy	-58195.286712

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.
-7.159	-3.505	2.9	-2.799	-3.756	-0.016

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 : 0.008 / q_NPA : 0.010

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	SER	0	-0.033	-0.024	3.857	-1.062	1.288	-0.017	-1.248	-1.085	0.005
4	A	4	LEU	0	-0.011	0.021	4.559	0.318	0.478	-0.001	-0.007	-0.152	0.000
5	A	5	GLU	-1	-0.797	-0.872	2.510	-7.486	-6.342	2.918	-1.544	-2.519	-0.021
6	A	6	ASP	-1	-0.789	-0.876	6.017	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.011	-0.005	8.384	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.000	0.006	11.086	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.051	-0.046	8.089	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.812	0.902	14.048	0.044	0.044	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.021	0.008	15.877	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.836	0.922	18.050	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.010	0.005	19.984	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.073	-0.033	19.163	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.051	-0.052	22.498	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.051	-0.046	20.699	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.068	-0.050	22.324	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.024	-0.016	24.325	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.074	0.041	18.719	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.866	-0.934	19.479	0.086	0.086	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.024	0.001	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.033	0.047	23.533	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.020	-0.018	23.909	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.011	0.011	25.678	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.013	-0.007	23.556	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.813	-0.908	24.586	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.014	-0.030	18.814	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.006	0.021	21.166	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.009	-0.004	22.685	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.030	-0.009	25.176	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.838	-0.931	26.836	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.009	0.007	29.959	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.004	-0.010	30.555	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.747	0.827	30.700	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.034	0.001	32.062	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.020	-0.024	30.628	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.010	0.012	24.553	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.817	0.896	27.992	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.015	-0.023	26.292	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.791	-0.876	26.639	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.045	0.033	26.370	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.000	0.010	23.369	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.069	-0.039	25.377	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.035	-0.001	28.146	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.023	-0.011	29.435	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.057	0.032	27.467	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.042	-0.003	24.788	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.821	-0.894	23.377	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.059	0.012	23.603	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.033	-0.020	21.930	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.061	-0.017	17.732	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.024	-0.039	17.376	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.022	0.008	13.845	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.014	-0.002	11.909	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.006	-0.006	12.282	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.840	0.923	6.827	0.524	0.524	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.020	-0.020	11.561	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.014	-0.027	12.184	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.910	-0.939	13.187	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.016	0.001	10.936	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.054	-0.035	11.782	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.014	-0.013	7.636	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.007	0.023	14.391	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.009	-0.010	15.745	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.884	0.929	17.355	0.093	0.093	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.049	-0.055	19.380	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.051	-0.019	21.036	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.006	0.004	18.320	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.028	-0.012	18.682	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.078	-0.038	21.816	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.058	0.045	24.923	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.053	-0.036	27.431	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.016	-0.007	28.229	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.850	-0.902	21.625	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.008	-0.005	24.524	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.024	0.001	22.270	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.005	0.005	20.888	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.017	-0.004	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.052	0.018	25.097	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.802	-0.852	28.810	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.090	-0.067	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.010	0.007	26.594	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.883	-0.942	30.703	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.017	-0.023	32.040	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.018	-0.005	31.837	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.027	0.036	31.471	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.017	0.001	30.532	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.018	-0.006	24.346	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.042	-0.011	27.628	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.050	0.023	26.538	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.013	-0.011	26.862	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.826	-0.929	26.094	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.025	0.013	21.372	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.827	0.937	22.511	0.054	0.054	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.850	-0.916	17.157	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.054	-0.037	17.307	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.025	0.014	15.354	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.014	0.008	11.788	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.017	0.007	12.744	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.032	0.005	9.933	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.017	0.016	13.458	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.012	0.002	15.432	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.064	-0.035	16.195	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.012	-0.003	14.309	0.029	0.029	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.017	-0.005	8.876	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.805	-0.901	9.344	0.300	0.300	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.002	0.003	11.604	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.009	-0.004	8.888	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.015	0.014	15.261	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.009	0.002	16.992	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.809	0.865	18.293	0.136	0.136	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.026	0.002	19.693	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.004	0.005	20.677	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.014	-0.007	23.439	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.002	-0.010	27.162	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.899	0.966	29.396	0.050	0.050	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.079	0.028	29.393	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.004	0.003	29.168	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.071	-0.029	29.227	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.788	-0.856	22.837	-0.104	-0.104	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.019	-0.015	24.521	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.790	-0.899	22.770	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.005	-0.003	21.975	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.020	23.307	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.006	-0.005	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.003	-0.002	28.724	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.007	0.009	32.548	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.022	-0.022	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.008	0.017	30.432	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.011	0.010	23.658	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.028	-0.015	27.816	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.026	-0.003	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.835	0.916	27.293	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	0.002	27.496	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.010	0.009	26.725	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.007	0.009	29.089	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.009	-0.017	25.775	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.812	-0.873	28.177	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.005	0.004	27.337	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.074	-0.069	28.421	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.007	0.010	26.156	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.017	-0.004	27.193	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.746	-0.830	25.522	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.792	0.894	23.567	0.049	0.049	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.035	-0.008	23.821	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.005	-0.011	18.706	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.025	-0.032	17.918	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.778	0.854	15.046	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.016	0.008	12.007	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.011	-0.002	11.603	0.033	0.033	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.801	0.873	5.101	1.044	1.044	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.888	-0.926	11.332	-0.059	-0.059	0.000	0.000	0.000	0.000

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