FMO DATABASE

FMODB ID: 7JR1K

Calculation Name: 2GS4-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GS4

Chain ID: A

ChEMBL ID:

UniProt ID: P21362

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	161
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1552354.821512
FMO2-HF: Nuclear repulsion	1489720.288464
FMO2-HF: Total energy	-62634.533048
FMO2-MP2: Total energy	-62818.195316

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-1.758	0.561	3.588	-2.695	-3.215	-0.02

Interaction energy analysis for fragmet #1(A:2:ACE )

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 : -0.012

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	4	LYS	1	0.947	0.974	3.840	0.321	2.076	-0.006	-0.960	-0.789	-0.003
4	A	5	THR	0	-0.035	-0.010	5.182	0.396	0.396	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.061	0.015	6.601	-0.272	-0.272	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.749	-0.864	6.594	0.185	0.185	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.758	-0.886	2.439	0.192	0.516	3.587	-1.675	-2.237	-0.017
8	A	9	VAL	0	-0.030	-0.014	3.806	-0.260	-0.230	0.000	0.019	-0.050	0.000
9	A	10	PHE	0	0.018	0.006	6.665	0.153	0.153	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.005	0.023	4.030	0.000	0.089	0.001	-0.026	-0.064	0.000
11	A	12	HIS	0	-0.029	-0.019	5.267	0.094	0.094	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.047	0.007	6.693	0.141	0.141	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.027	0.031	9.787	0.069	0.069	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.029	-0.022	8.519	0.116	0.116	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.848	-0.946	10.761	-0.217	-0.217	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.012	0.008	12.551	0.029	0.029	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.005	0.007	14.101	0.024	0.024	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.047	-0.015	14.796	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.026	-0.008	16.511	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.633	-0.792	18.706	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.883	0.949	19.028	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.159	-0.072	18.408	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.079	0.036	22.478	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.039	-0.032	24.108	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.894	0.942	22.107	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.016	0.007	27.075	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.054	0.033	27.543	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.015	0.018	30.481	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.893	0.938	31.099	0.017	0.017	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.048	0.021	30.849	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.001	0.009	34.373	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.891	0.959	36.520	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.000	0.025	36.921	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.003	-0.021	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.014	-0.004	41.259	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.004	0.016	42.502	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.868	-0.955	42.317	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.928	0.955	42.191	0.013	0.013	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.027	0.004	36.847	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.007	-0.025	37.787	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.003	-0.015	37.571	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.004	0.023	35.852	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.013	0.002	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.001	-0.003	32.744	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.014	-0.012	33.608	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	HIS	1	0.890	0.945	26.536	0.034	0.034	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.035	-0.011	28.742	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.933	-0.974	28.873	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.882	-0.947	27.512	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.005	-0.004	23.669	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	HIS	0	-0.026	-0.022	24.137	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.003	0.005	24.856	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.027	-0.038	22.181	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.058	-0.033	19.595	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.907	-0.944	20.151	0.063	0.063	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.832	0.925	21.147	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.035	-0.021	15.311	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.854	-0.928	16.582	0.108	0.108	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.014	-0.011	18.047	0.009	0.009	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.072	-0.036	14.252	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.036	-0.012	12.609	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.918	-0.963	14.656	0.141	0.141	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.204	-0.106	16.445	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.895	-0.958	13.655	0.097	0.097	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.001	-0.010	13.945	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.069	-0.022	8.876	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.054	0.009	9.316	0.151	0.151	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.906	0.952	8.703	-0.571	-0.571	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.115	0.065	9.589	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.843	0.897	3.668	-2.223	-2.102	0.006	-0.053	-0.075	0.000
71	A	72	ARG	1	0.983	0.983	9.168	-0.235	-0.235	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.003	0.014	7.852	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.805	0.899	12.551	0.064	0.064	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.007	0.033	15.122	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.048	0.007	16.078	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.010	0.018	17.641	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.020	0.005	19.013	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.894	-0.930	20.533	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.049	0.025	22.276	0.008	0.008	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.008	0.001	22.596	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.032	-0.017	23.658	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.986	-0.999	25.616	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.933	-0.951	28.152	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.010	-0.011	29.623	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.043	-0.036	30.849	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.917	-0.954	32.542	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.017	0.011	34.504	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.080	-0.032	33.248	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.963	-0.978	35.532	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.008	0.024	38.282	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.070	-0.054	40.509	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.883	-0.933	39.927	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.945	0.935	43.672	0.018	0.018	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.003	-0.004	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.796	-0.904	44.363	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.047	-0.004	43.115	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.820	0.892	39.768	0.020	0.020	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.826	-0.911	39.772	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.045	-0.018	39.241	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.050	0.036	37.362	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.011	-0.001	35.383	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.039	-0.019	34.287	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.029	0.021	33.902	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.003	-0.005	31.439	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.007	-0.014	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.034	0.006	29.383	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.915	0.980	27.791	0.071	0.071	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.018	0.014	24.698	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	GLH	0	-0.029	-0.060	24.550	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.058	-0.015	24.858	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.014	-0.014	16.812	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.831	-0.930	20.394	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.013	-0.004	20.941	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.018	-0.008	20.822	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.005	0.004	17.200	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.038	-0.065	16.846	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.025	0.001	18.940	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.043	-0.025	14.210	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.004	-0.002	12.248	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.011	0.007	15.115	0.016	0.016	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.012	0.001	17.721	0.015	0.015	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.035	-0.018	11.015	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.027	0.015	14.214	0.017	0.017	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.945	-1.005	15.087	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.069	-0.033	15.837	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.066	-0.018	10.417	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.013	0.008	14.565	0.031	0.031	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.017	-0.013	10.467	0.016	0.016	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.973	0.969	17.038	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.978	0.992	20.264	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.121	0.067	16.145	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.040	0.013	18.201	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.755	0.864	19.574	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.038	0.030	19.914	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.027	0.009	15.634	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.891	0.946	20.096	0.055	0.055	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.936	-0.956	23.172	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.038	0.025	21.607	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.064	-0.015	22.408	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.921	-0.985	23.911	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.840	-0.904	26.772	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.720	-0.809	23.779	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.908	0.960	26.141	0.061	0.061	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.023	-0.004	29.170	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.032	-0.022	29.456	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.873	-0.959	29.666	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.039	-0.018	31.629	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.862	0.945	34.630	0.025	0.025	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.052	0.014	31.590	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.019	0.009	35.078	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.920	-0.956	37.340	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.084	-0.041	37.523	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.031	0.021	38.358	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.012	0.007	40.393	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.038	-0.030	43.223	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.075	-0.053	42.846	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.023	0.000	43.395	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.047	-0.026	45.966	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.910	0.981	46.495	0.020	0.020	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.929	0.960	49.705	0.018	0.018	0.000	0.000	0.000	0.000
161	A	162	NME	0	0.002	0.011	53.466	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )