FMO DATABASE

FMODB ID: 9GK32

Calculation Name: 2GS4-A-Xray372

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: 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	OptH
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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1544813.40158
FMO2-HF: Nuclear repulsion	1482350.511509
FMO2-HF: Total energy	-62462.890072
FMO2-MP2: Total energy	-62646.039154

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-12.707	-10.707	9.869	-6.024	-5.844	-0.063

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / 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	5	THR	0	-0.038	-0.011	3.413	-1.242	1.038	0.040	-0.900	-1.419	0.002
4	A	6	ILE	0	0.059	0.015	5.215	-0.534	-0.534	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.750	-0.866	6.706	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.740	-0.877	1.982	-9.352	-9.872	9.830	-5.070	-4.240	-0.065
7	A	9	VAL	0	-0.036	-0.019	4.195	0.531	0.771	-0.001	-0.054	-0.185	0.000
8	A	10	PHE	0	0.023	0.008	5.472	0.313	0.313	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.010	0.025	6.225	0.206	0.206	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.040	-0.025	5.334	0.302	0.302	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.048	0.007	7.319	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.036	0.035	10.127	0.021	0.021	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.036	-0.025	10.430	0.055	0.055	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.856	-0.948	11.281	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.018	0.010	13.047	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.005	0.008	15.277	0.014	0.014	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.055	-0.019	15.863	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.027	-0.008	17.308	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.623	-0.785	19.212	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.880	0.947	20.586	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.168	-0.077	18.743	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.091	0.042	23.177	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.032	-0.028	25.149	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.882	0.936	22.982	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.015	0.005	27.473	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.079	0.047	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.003	0.013	31.055	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.883	0.932	31.338	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.053	0.023	30.796	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.004	0.013	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.884	0.954	37.018	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.002	0.024	36.997	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.007	-0.020	38.996	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.020	-0.005	41.314	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.006	0.014	42.417	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.871	-0.956	42.479	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.923	0.952	42.595	0.027	0.027	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.023	0.006	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.006	-0.026	38.005	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.009	-0.021	38.117	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.002	0.020	36.010	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.030	0.011	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.007	-0.006	33.410	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.031	-0.022	34.615	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.022	-0.001	27.067	0.006	0.006	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.059	-0.019	29.758	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.945	-0.983	30.130	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.883	-0.945	28.357	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.010	0.004	24.672	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.038	-0.030	25.529	0.013	0.013	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.013	0.000	26.699	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.019	-0.034	23.297	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.061	-0.034	21.601	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.910	-0.946	22.252	0.073	0.073	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.827	0.923	22.724	0.030	0.030	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.034	-0.020	17.264	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.855	-0.929	18.848	0.127	0.127	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.019	-0.013	20.396	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.072	-0.035	16.124	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.033	-0.011	14.991	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.921	-0.965	16.870	0.118	0.118	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.203	-0.105	18.149	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.891	-0.957	15.024	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.006	-0.013	15.807	0.024	0.024	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.069	-0.023	10.083	0.038	0.038	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.052	0.010	11.170	0.094	0.094	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.903	0.952	11.441	-0.595	-0.595	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.119	0.067	12.189	0.009	0.009	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.841	0.896	6.537	-1.795	-1.795	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.984	0.983	11.829	-0.344	-0.344	0.000	0.000	0.000	0.000
71	A	73	MET	0	-0.009	0.012	8.703	0.050	0.050	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.805	0.899	13.356	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.007	0.034	14.690	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.046	0.006	15.210	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.008	0.016	16.485	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	MET	0	0.030	0.010	18.310	0.005	0.005	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.899	-0.932	19.858	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.043	0.021	21.120	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.007	0.002	21.756	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.020	-0.011	23.687	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.996	-1.003	24.620	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.933	-0.952	27.080	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.013	-0.008	28.868	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.040	-0.035	30.186	0.008	0.008	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.921	-0.957	31.289	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.016	0.012	33.426	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.075	-0.029	33.131	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.965	-0.980	34.848	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.010	0.023	37.526	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.074	-0.056	39.472	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.881	-0.934	38.740	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.940	0.934	42.743	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.002	-0.004	45.059	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.799	-0.905	43.795	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.050	-0.005	42.081	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.819	0.891	39.528	0.029	0.029	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.824	-0.910	39.129	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.047	-0.019	38.592	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.046	0.033	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.009	0.000	34.653	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.036	-0.017	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.028	0.019	33.152	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.005	-0.010	30.530	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.004	-0.009	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.032	0.008	28.816	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.906	0.975	26.554	0.123	0.123	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.019	0.015	24.420	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	GLH	0	-0.019	-0.056	23.934	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.068	-0.021	22.930	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.005	-0.019	16.213	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.818	-0.923	19.845	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.010	-0.002	20.479	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.024	-0.012	19.225	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.011	0.005	16.311	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.045	-0.067	16.280	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.027	0.000	18.673	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.048	-0.028	13.047	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.006	-0.001	12.420	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.011	0.008	14.910	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.013	0.000	16.581	0.013	0.013	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.035	-0.018	10.109	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.028	0.015	13.884	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.947	-1.005	15.521	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.068	-0.034	15.112	0.054	0.054	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.067	-0.018	10.137	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.017	0.006	14.404	0.039	0.039	0.000	0.000	0.000	0.000
127	A	129	TYR	0	-0.015	-0.013	11.194	0.030	0.030	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.970	0.969	17.739	0.020	0.020	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.975	0.991	21.408	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.120	0.068	17.460	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.041	0.013	19.491	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.755	0.863	20.301	0.082	0.082	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.041	0.031	21.519	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.021	0.007	16.583	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.891	0.946	20.832	0.143	0.143	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.939	-0.958	23.501	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.041	0.028	22.263	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.063	-0.015	22.175	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.930	-0.990	23.941	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.845	-0.907	27.271	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.693	-0.789	23.838	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.896	0.954	25.465	0.125	0.125	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.033	-0.011	28.796	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.018	-0.012	29.476	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.871	-0.957	29.108	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.047	-0.023	31.141	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.862	0.945	34.312	0.050	0.050	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.060	0.019	31.136	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.018	0.007	34.181	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.926	-0.959	36.557	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.080	-0.039	37.340	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.030	0.021	37.480	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.009	0.005	39.579	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.040	-0.031	42.317	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.078	-0.053	41.960	0.005	0.005	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.018	0.001	42.311	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.053	-0.029	44.944	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.916	0.985	46.159	0.037	0.037	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.930	0.971	49.010	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)