FMO DATABASE

FMODB ID: 7GYLK

Calculation Name: 1J7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7G

Chain ID: A

ChEMBL ID:

UniProt ID: P44814

Base Structure: X-ray

Registration Date: 2023-03-13

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1293111.848368
FMO2-HF: Nuclear repulsion	1237675.174225
FMO2-HF: Total energy	-55436.674144
FMO2-MP2: Total energy	-55599.099132

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.
-18.739	-23.269	57.59	-19.97	-33.083	-0.109

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 : -0.044 / q_NPA : -0.022

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	ALA	0	0.018	0.010	3.550	-1.327	1.071	-0.010	-1.171	-1.217	0.002
4	A	4	LEU	0	-0.041	-0.011	5.333	-0.026	0.019	-0.001	-0.003	-0.040	0.000
5	A	5	ILE	0	-0.027	-0.020	8.869	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.021	0.008	11.181	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.891	0.940	14.837	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.025	-0.009	17.064	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.020	0.007	19.549	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.019	-0.012	21.706	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.013	-0.016	18.057	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.889	0.950	19.828	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.004	15.885	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.789	-0.867	19.257	0.154	0.154	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.027	-0.001	19.855	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.915	0.948	22.559	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	0.007	25.940	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.932	-0.949	26.122	0.111	0.111	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.081	-0.068	22.808	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.040	-0.015	18.281	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.024	18.768	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.910	0.940	19.824	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.013	0.012	16.539	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.013	0.015	20.365	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.945	0.967	20.723	-0.234	-0.234	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	0.012	17.771	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.018	12.425	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.029	0.039	12.709	0.064	0.064	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.038	-0.046	7.083	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.012	8.859	0.079	0.079	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.004	-0.012	2.764	-1.661	-0.690	0.591	-0.265	-1.297	0.000
32	A	32	GLY	0	-0.001	0.004	4.069	0.020	0.280	-0.001	-0.056	-0.202	0.000
33	A	33	VAL	0	-0.027	0.001	2.423	-5.169	-2.514	3.271	-2.217	-3.709	-0.017
34	A	34	GLU	-1	-0.904	-0.976	2.651	10.444	9.337	5.002	-1.299	-2.596	-0.009
35	A	35	LYS	1	0.900	0.952	4.617	-0.049	0.038	-0.001	-0.004	-0.081	0.000
36	A	36	GLU	-1	-0.942	-0.980	5.574	-1.390	-1.390	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.795	-0.871	1.739	-20.097	-26.926	24.989	-9.106	-9.053	-0.080
38	A	38	ASN	0	0.033	-0.001	3.295	1.063	1.514	0.012	-0.144	-0.318	0.000
39	A	39	ARG	1	0.998	0.987	3.566	-0.713	-0.238	0.033	-0.194	-0.313	-0.001
40	A	40	GLU	-1	-0.886	-0.915	5.342	0.423	0.489	-0.001	-0.001	-0.064	0.000
41	A	41	LYS	1	0.869	0.938	2.905	2.402	3.459	0.115	-0.243	-0.929	0.001
42	A	42	ALA	0	0.044	0.020	2.130	1.028	1.609	4.244	-2.100	-2.724	0.006
43	A	43	ASP	-1	-0.790	-0.888	3.634	2.911	1.052	0.029	2.252	-0.422	0.000
44	A	44	LYS	1	0.960	0.967	6.271	-0.433	-0.433	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.019	-0.016	2.283	-1.697	-1.985	4.003	-0.794	-2.921	-0.001
46	A	46	ALA	0	0.058	0.024	5.344	-0.968	-0.902	-0.001	-0.006	-0.058	0.000
47	A	47	GLU	-1	-0.989	-0.989	7.491	0.065	0.065	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.932	0.971	7.867	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.002	-0.007	7.117	-0.296	-0.296	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.012	0.013	10.022	-0.210	-0.210	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.072	-0.050	12.923	-0.254	-0.254	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.000	0.011	12.603	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.866	0.935	14.608	-0.282	-0.282	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.032	0.007	14.765	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.014	-0.007	16.809	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.019	0.013	21.037	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.783	-0.874	24.766	0.149	0.149	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.959	-0.993	27.021	0.123	0.123	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.094	-0.054	29.839	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.924	-0.957	28.210	0.099	0.099	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.906	0.963	26.883	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.063	-0.007	20.246	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.008	-0.030	22.339	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.019	0.006	21.686	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.003	0.019	16.616	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.048	0.002	14.373	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.002	-0.006	16.389	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.009	-0.005	19.164	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.051	-0.013	20.549	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.050	-0.024	21.917	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.011	19.457	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.851	-0.940	17.483	0.404	0.404	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.028	-0.019	10.651	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.008	0.025	13.664	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.018	-0.020	8.116	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.041	0.012	9.988	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.023	0.001	8.231	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.016	0.002	7.979	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.019	0.003	8.293	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.030	-0.025	9.245	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	0.009	6.756	0.048	0.048	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.048	0.025	5.599	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.063	-0.026	7.214	0.041	0.041	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.957	-0.974	10.992	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.023	-0.020	13.185	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.041	-0.005	15.195	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.956	0.977	18.174	0.196	0.196	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.011	0.003	20.605	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.041	0.008	22.248	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.939	0.971	19.998	0.142	0.142	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.012	0.029	14.971	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.001	0.005	15.255	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.080	0.008	10.976	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.012	0.008	11.898	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.963	0.971	7.513	0.274	0.274	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.036	0.036	7.335	-0.214	-0.214	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.019	0.007	6.147	0.123	0.123	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.028	0.002	8.255	0.214	0.214	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.070	0.008	9.393	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.010	0.000	10.458	0.060	0.060	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.059	0.026	5.623	0.123	0.123	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.019	-0.003	5.514	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.022	0.001	6.431	0.528	0.528	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.952	-0.968	6.930	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.005	-0.020	2.206	-0.202	-0.427	2.707	-0.491	-1.991	-0.004
106	A	106	TYR	0	-0.004	0.006	4.174	1.657	1.988	0.002	-0.054	-0.279	0.000
107	A	107	GLU	-1	-0.895	-0.963	6.343	1.052	1.052	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.085	-0.074	4.643	-0.254	-0.177	-0.001	-0.004	-0.072	0.000
109	A	109	PHE	0	0.011	-0.004	3.899	-0.938	-0.010	0.131	-0.267	-0.792	-0.001
110	A	110	ILE	0	0.017	-0.004	6.047	-0.414	-0.417	-0.001	-0.004	0.008	0.000
111	A	111	GLN	0	0.006	-0.005	9.423	-0.204	-0.204	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.897	0.983	8.189	-1.692	-1.692	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.060	-0.006	9.472	-0.180	-0.180	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.023	-0.002	10.940	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-1.003	-0.985	13.263	0.704	0.704	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.840	0.914	14.619	-0.744	-0.744	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.021	0.003	15.056	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.005	0.024	16.027	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.003	-0.017	12.556	0.048	0.048	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.018	0.009	15.317	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.019	-0.023	12.618	0.093	0.093	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.010	0.017	13.524	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.011	-0.006	15.294	0.047	0.047	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.036	0.002	9.120	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.071	-0.036	13.229	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.025	0.024	15.170	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.939	-0.968	16.993	0.026	0.026	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.020	0.008	13.505	0.050	0.050	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.031	-0.007	19.009	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.003	-0.010	15.471	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.023	-0.004	18.704	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.004	-0.009	16.932	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.012	0.006	20.645	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.019	-0.007	17.847	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.899	-0.951	20.615	0.129	0.129	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.035	0.032	22.149	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.033	-0.017	20.411	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.026	-0.025	17.221	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.006	-0.019	14.267	0.039	0.039	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	0.006	12.757	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.057	0.030	7.417	0.026	0.026	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.039	-0.011	7.419	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.017	-0.001	3.980	-0.515	-0.193	-0.001	-0.086	-0.235	0.000
144	A	144	VAL	0	-0.038	-0.003	1.845	-0.854	-5.843	12.479	-3.713	-3.778	-0.005

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