FMO DATABASE

FMODB ID: 49N8N

Calculation Name: 1GME-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GME

Chain ID: B

ChEMBL ID:

UniProt ID: Q41560

Base Structure: X-ray

Registration Date: 2023-06-21

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-749934.294305
FMO2-HF: Nuclear repulsion	707325.200833
FMO2-HF: Total energy	-42609.093472
FMO2-MP2: Total energy	-42735.643983

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(B:43:ASN)

Summations of interaction energy for fragment #1(B:43:ASN)

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.
-11.593	-7.196	1.887	-2.183	-4.102	0.02

Interaction energy analysis for fragmet #1(B:43:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	B	45	ARG	1	0.841	0.898	3.335	5.195	7.919	0.258	-1.035	-1.948	0.005
4	B	46	MET	0	-0.009	-0.011	4.439	-1.209	-1.101	0.000	-0.026	-0.082	0.000
5	B	47	ASP	-1	-0.877	-0.908	7.118	0.956	0.956	0.000	0.000	0.000	0.000
6	B	48	TRP	0	-0.026	-0.018	10.436	0.148	0.148	0.000	0.000	0.000	0.000
7	B	49	LYS	1	0.847	0.919	13.263	-0.894	-0.894	0.000	0.000	0.000	0.000
8	B	50	GLU	-1	-0.825	-0.897	16.873	0.586	0.586	0.000	0.000	0.000	0.000
9	B	51	THR	0	-0.050	-0.021	20.361	-0.065	-0.065	0.000	0.000	0.000	0.000
10	B	52	PRO	0	-0.013	-0.025	23.580	0.012	0.012	0.000	0.000	0.000	0.000
11	B	53	GLU	-1	-0.830	-0.921	26.249	0.349	0.349	0.000	0.000	0.000	0.000
12	B	54	ALA	0	0.010	0.009	22.250	0.011	0.011	0.000	0.000	0.000	0.000
13	B	55	HIS	0	0.077	0.062	18.228	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	56	VAL	0	-0.041	-0.024	17.051	0.014	0.014	0.000	0.000	0.000	0.000
15	B	57	PHE	0	0.041	0.009	12.355	0.064	0.064	0.000	0.000	0.000	0.000
16	B	58	LYS	1	0.884	0.929	11.815	-0.925	-0.925	0.000	0.000	0.000	0.000
17	B	59	ALA	0	0.026	0.001	8.145	0.530	0.530	0.000	0.000	0.000	0.000
18	B	60	ASP	-1	-0.817	-0.868	7.293	-0.101	-0.101	0.000	0.000	0.000	0.000
19	B	61	LEU	0	-0.027	-0.017	7.149	0.212	0.212	0.000	0.000	0.000	0.000
20	B	62	PRO	0	0.041	0.022	8.926	-0.134	-0.134	0.000	0.000	0.000	0.000
21	B	63	GLY	0	-0.016	-0.017	10.822	-0.145	-0.145	0.000	0.000	0.000	0.000
22	B	64	VAL	0	-0.060	-0.004	9.221	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	65	LYS	1	0.887	0.925	12.495	-0.293	-0.293	0.000	0.000	0.000	0.000
24	B	66	LYS	1	0.909	0.921	15.192	-0.293	-0.293	0.000	0.000	0.000	0.000
25	B	67	GLU	-1	-0.812	-0.894	17.391	0.479	0.479	0.000	0.000	0.000	0.000
26	B	68	GLU	-1	-0.822	-0.867	12.978	0.408	0.408	0.000	0.000	0.000	0.000
27	B	69	VAL	0	-0.041	-0.026	11.501	0.244	0.244	0.000	0.000	0.000	0.000
28	B	70	LYS	1	0.799	0.888	12.876	-1.143	-1.143	0.000	0.000	0.000	0.000
29	B	71	VAL	0	-0.018	-0.021	13.128	0.257	0.257	0.000	0.000	0.000	0.000
30	B	72	GLU	-1	-0.788	-0.875	15.164	0.798	0.798	0.000	0.000	0.000	0.000
31	B	73	VAL	0	0.020	-0.001	16.520	0.125	0.125	0.000	0.000	0.000	0.000
32	B	74	GLU	-1	-0.778	-0.845	15.739	1.039	1.039	0.000	0.000	0.000	0.000
33	B	75	ASP	-1	-0.878	-0.947	18.906	0.788	0.788	0.000	0.000	0.000	0.000
34	B	76	GLY	0	0.011	0.021	21.527	-0.053	-0.053	0.000	0.000	0.000	0.000
35	B	77	ASN	0	0.037	0.013	21.099	0.056	0.056	0.000	0.000	0.000	0.000
36	B	78	VAL	0	-0.011	-0.015	14.801	0.074	0.074	0.000	0.000	0.000	0.000
37	B	79	LEU	0	0.004	0.027	13.523	0.003	0.003	0.000	0.000	0.000	0.000
38	B	80	VAL	0	-0.026	-0.014	11.710	0.294	0.294	0.000	0.000	0.000	0.000
39	B	81	VAL	0	0.004	-0.003	8.917	-0.186	-0.186	0.000	0.000	0.000	0.000
40	B	82	SER	0	-0.043	-0.027	8.719	0.544	0.544	0.000	0.000	0.000	0.000
41	B	83	GLY	0	0.092	0.032	9.353	-0.322	-0.322	0.000	0.000	0.000	0.000
42	B	84	GLU	-1	-0.851	-0.910	8.905	0.981	0.981	0.000	0.000	0.000	0.000
43	B	85	ARG	1	0.812	0.899	6.663	0.423	0.423	0.000	0.000	0.000	0.000
44	B	86	THR	0	-0.002	-0.035	8.693	-0.264	-0.264	0.000	0.000	0.000	0.000
45	B	87	LYS	1	0.756	0.888	11.644	0.297	0.297	0.000	0.000	0.000	0.000
46	B	88	GLU	-1	-0.905	-0.952	12.850	0.031	0.031	0.000	0.000	0.000	0.000
47	B	89	LYS	1	0.915	0.941	16.122	0.051	0.051	0.000	0.000	0.000	0.000
48	B	90	GLU	-1	-0.742	-0.855	18.054	-0.353	-0.353	0.000	0.000	0.000	0.000
49	B	91	ASP	-1	-0.822	-0.901	21.367	-0.124	-0.124	0.000	0.000	0.000	0.000
50	B	92	LYS	1	0.923	0.937	24.407	0.159	0.159	0.000	0.000	0.000	0.000
51	B	93	ASN	0	-0.061	-0.027	26.208	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	94	ASP	-1	-0.882	-0.917	22.961	-0.272	-0.272	0.000	0.000	0.000	0.000
53	B	95	LYS	1	0.861	0.923	23.858	0.314	0.314	0.000	0.000	0.000	0.000
54	B	96	TRP	0	-0.028	-0.023	16.354	-0.066	-0.066	0.000	0.000	0.000	0.000
55	B	97	HIS	0	0.005	-0.002	20.602	-0.038	-0.038	0.000	0.000	0.000	0.000
56	B	98	ARG	1	0.834	0.900	16.369	0.938	0.938	0.000	0.000	0.000	0.000
57	B	99	VAL	0	0.002	-0.001	12.532	0.042	0.042	0.000	0.000	0.000	0.000
58	B	100	GLU	-1	-0.815	-0.888	11.769	-1.299	-1.299	0.000	0.000	0.000	0.000
59	B	101	ARG	1	0.908	0.958	9.484	0.224	0.224	0.000	0.000	0.000	0.000
60	B	102	SER	0	0.053	0.027	4.459	0.702	0.733	-0.001	-0.004	-0.025	0.000
61	B	103	SER	0	-0.002	0.003	6.647	0.407	0.407	0.000	0.000	0.000	0.000
62	B	104	GLY	0	0.012	0.017	6.996	-0.317	-0.317	0.000	0.000	0.000	0.000
63	B	105	LYS	1	0.847	0.906	6.897	-0.293	-0.293	0.000	0.000	0.000	0.000
64	B	106	PHE	0	-0.017	0.006	4.265	0.708	1.011	0.002	-0.069	-0.236	0.000
65	B	107	VAL	0	0.014	-0.009	5.136	-1.341	-1.341	0.000	0.000	0.000	0.000
66	B	108	ARG	1	0.857	0.938	2.234	-17.702	-16.471	1.628	-1.049	-1.811	0.015
67	B	109	ARG	1	0.832	0.877	7.378	-2.093	-2.093	0.000	0.000	0.000	0.000
68	B	110	PHE	0	0.002	-0.008	9.058	0.269	0.269	0.000	0.000	0.000	0.000
69	B	111	ARG	1	0.793	0.887	13.415	-0.900	-0.900	0.000	0.000	0.000	0.000
70	B	112	LEU	0	-0.037	-0.016	17.020	0.003	0.003	0.000	0.000	0.000	0.000
71	B	113	LEU	0	0.008	0.000	19.338	-0.026	-0.026	0.000	0.000	0.000	0.000
72	B	114	GLU	-1	-0.851	-0.916	22.863	0.550	0.550	0.000	0.000	0.000	0.000
73	B	115	ASP	-1	-0.929	-0.956	25.718	0.435	0.435	0.000	0.000	0.000	0.000
74	B	116	ALA	0	-0.041	-0.022	22.644	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	117	LYS	1	0.830	0.900	24.652	-0.403	-0.403	0.000	0.000	0.000	0.000
76	B	118	VAL	0	0.008	0.000	22.674	0.035	0.035	0.000	0.000	0.000	0.000
77	B	119	GLU	-1	-0.909	-0.961	23.869	0.514	0.514	0.000	0.000	0.000	0.000
78	B	120	GLU	-1	-0.879	-0.917	25.817	0.381	0.381	0.000	0.000	0.000	0.000
79	B	121	VAL	0	-0.052	-0.023	19.213	0.019	0.019	0.000	0.000	0.000	0.000
80	B	122	LYS	1	0.908	0.965	21.362	-0.537	-0.537	0.000	0.000	0.000	0.000
81	B	123	ALA	0	0.019	-0.007	16.835	0.092	0.092	0.000	0.000	0.000	0.000
82	B	124	GLY	0	0.012	0.015	17.647	-0.097	-0.097	0.000	0.000	0.000	0.000
83	B	125	LEU	0	-0.052	-0.027	13.887	0.118	0.118	0.000	0.000	0.000	0.000
84	B	126	GLU	-1	-0.894	-0.935	17.065	0.256	0.256	0.000	0.000	0.000	0.000
85	B	127	ASN	0	-0.026	-0.025	17.015	0.041	0.041	0.000	0.000	0.000	0.000
86	B	128	GLY	0	0.001	0.012	14.256	-0.087	-0.087	0.000	0.000	0.000	0.000
87	B	129	VAL	0	-0.010	-0.013	12.273	0.084	0.084	0.000	0.000	0.000	0.000
88	B	130	LEU	0	0.006	0.005	11.467	-0.062	-0.062	0.000	0.000	0.000	0.000
89	B	131	THR	0	-0.009	-0.009	13.415	0.038	0.038	0.000	0.000	0.000	0.000
90	B	132	VAL	0	0.024	0.013	14.113	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	133	THR	0	-0.064	-0.035	16.632	-0.032	-0.032	0.000	0.000	0.000	0.000
92	B	134	VAL	0	0.058	0.027	18.279	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	135	PRO	0	-0.001	-0.001	21.026	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	136	LYS	1	0.785	0.878	23.650	-0.427	-0.427	0.000	0.000	0.000	0.000
95	B	137	ALA	0	0.046	0.027	26.022	-0.022	-0.022	0.000	0.000	0.000	0.000
96	B	138	GLU	-1	-0.948	-0.975	29.368	0.251	0.251	0.000	0.000	0.000	0.000
97	B	139	VAL	0	-0.046	-0.020	29.408	0.021	0.021	0.000	0.000	0.000	0.000
98	B	140	LYS	1	0.921	0.942	28.896	-0.294	-0.294	0.000	0.000	0.000	0.000
99	B	141	LYS	1	0.938	0.978	27.274	-0.212	-0.212	0.000	0.000	0.000	0.000
100	B	142	PRO	0	0.053	0.025	23.617	-0.026	-0.026	0.000	0.000	0.000	0.000
101	B	143	GLU	-1	-0.872	-0.918	26.769	0.212	0.212	0.000	0.000	0.000	0.000
102	B	144	VAL	0	-0.037	-0.021	24.610	-0.012	-0.012	0.000	0.000	0.000	0.000
103	B	145	LYS	1	0.933	0.966	27.678	-0.187	-0.187	0.000	0.000	0.000	0.000
104	B	146	ALA	0	0.011	0.007	28.686	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	147	ILE	0	0.008	0.002	29.556	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	148	GLN	0	-0.014	-0.004	30.494	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	149	ILE	0	0.014	0.001	27.364	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	150	SER	0	0.009	-0.004	31.774	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	151	GLY	0	-0.004	0.021	33.514	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:43:ASN)