FMO DATABASE

FMODB ID: V5K91

Calculation Name: 4G9M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G9M

Chain ID: A

ChEMBL ID:

UniProt ID: L8WGI4

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	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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1287480.318549
FMO2-HF: Nuclear repulsion	1234664.151291
FMO2-HF: Total energy	-52816.167258
FMO2-MP2: Total energy	-52974.565046

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:ALA)

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

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.
-0.701	1.245	0.025	-1.007	-0.965	0.003

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / 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	ILE	0	0.014	0.001	3.490	-0.940	1.006	0.025	-1.007	-0.965	0.003
4	A	4	SER	0	-0.028	-0.016	5.995	0.343	0.343	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.010	0.005	9.244	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.032	0.027	11.040	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.011	0.007	13.849	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.034	0.023	16.832	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.057	-0.034	17.846	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.024	-0.010	14.355	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.031	0.007	19.304	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.053	-0.021	19.098	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.901	0.948	19.443	0.129	0.129	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.048	0.033	20.349	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.087	-0.057	19.145	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.026	-0.009	21.859	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.050	0.038	25.239	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.048	-0.012	22.989	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.052	-0.036	24.052	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.042	-0.039	22.962	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.026	0.025	24.592	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.787	-0.879	26.445	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.032	0.036	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.028	-0.004	32.290	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.834	0.906	35.245	0.059	0.059	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.055	0.017	33.335	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.911	-0.951	33.996	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.027	-0.007	36.187	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.008	0.020	37.580	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.746	-0.823	38.975	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.020	0.016	38.535	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.076	-0.046	36.466	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.031	0.012	36.026	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	-0.004	29.777	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.035	-0.028	31.401	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.033	0.027	29.105	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.069	-0.063	28.866	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.992	0.992	28.105	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.001	-0.001	24.385	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.042	-0.016	26.800	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.035	0.030	25.979	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.019	0.016	27.018	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.813	-0.917	27.144	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.072	-0.042	28.334	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.035	-0.019	26.085	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.824	0.931	22.835	0.077	0.077	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.023	-0.030	22.756	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.853	0.919	21.702	0.101	0.101	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	0.006	17.098	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.911	0.940	20.456	0.187	0.187	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.056	0.027	16.327	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.066	-0.047	22.576	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.031	0.016	25.445	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.800	0.893	26.552	0.183	0.183	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.012	-0.001	25.393	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.014	-0.024	21.110	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.020	0.043	22.059	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.007	0.002	20.404	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.030	-0.009	23.868	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.054	0.013	21.638	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.024	0.021	25.255	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.002	-0.003	26.280	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.028	-0.021	24.619	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.804	0.902	27.813	0.073	0.073	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.035	0.024	31.307	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.025	0.004	31.210	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.055	-0.018	32.181	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.004	-0.027	28.083	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.012	0.008	26.919	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.083	0.044	30.043	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.041	-0.038	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.018	0.016	35.788	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.018	-0.006	38.776	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.028	0.013	38.597	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.008	0.021	32.731	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.015	-0.009	36.619	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.036	-0.004	35.520	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.026	-0.022	35.878	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.033	0.026	36.753	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.009	-0.004	35.480	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.012	0.012	30.047	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.042	-0.020	33.465	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.041	0.020	33.357	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.044	-0.057	33.929	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.003	-0.038	34.125	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.073	-0.030	34.921	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.039	-0.017	30.063	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.001	0.007	30.087	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.025	0.005	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.007	-0.017	24.833	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.742	-0.872	22.787	-0.304	-0.304	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.041	-0.014	17.500	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.000	0.012	18.457	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.009	-0.009	14.398	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.011	0.003	16.212	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.822	-0.880	15.783	-0.336	-0.336	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.813	0.872	16.280	0.224	0.224	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.007	0.004	14.826	0.032	0.032	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.016	0.000	12.214	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.057	0.041	17.741	0.046	0.046	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.022	-0.023	20.740	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.837	-0.921	23.256	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.044	0.010	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.015	-0.006	27.092	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.823	-0.896	28.243	-0.180	-0.180	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.106	-0.069	31.108	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.862	0.918	26.159	0.252	0.252	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.015	0.027	28.826	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.025	-0.007	30.917	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.009	0.008	25.629	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.003	0.002	25.724	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.824	-0.908	26.577	-0.153	-0.153	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.011	0.000	27.835	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.977	0.988	29.804	0.092	0.092	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.872	-0.938	33.377	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.013	-0.010	29.515	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.034	-0.021	30.884	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.001	-0.013	30.436	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.050	-0.008	31.540	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.025	0.002	32.631	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.786	-0.855	33.803	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.013	0.008	32.799	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.001	-0.007	33.354	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.006	0.000	28.778	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.041	-0.016	31.782	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.017	-0.007	30.173	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.005	-0.015	31.269	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.004	0.005	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.027	-0.015	24.549	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.015	-0.009	28.698	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.022	0.018	23.868	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.024	0.003	24.825	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.782	-0.882	22.739	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.018	-0.003	24.226	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.066	-0.034	25.601	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.764	0.871	20.200	0.231	0.231	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.025	-0.028	20.089	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.873	0.933	16.042	0.163	0.163	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.023	0.007	14.944	0.040	0.040	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.042	-0.024	14.245	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.865	-0.937	13.444	-0.266	-0.266	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.892	-0.922	15.312	-0.084	-0.084	0.000	0.000	0.000	0.000

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