FMO DATABASE

FMODB ID: XYQ42

Calculation Name: 4GQM-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GQM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A654

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	106
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-719345.802197
FMO2-HF: Nuclear repulsion	676883.528922
FMO2-HF: Total energy	-42462.273275
FMO2-MP2: Total energy	-42584.626599

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:GLY)

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

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.
-229.133	-225.67	12.479	-8.193	-7.748	-0.091

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.930

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

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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	1	MET	0	0.027	0.012	3.817	5.862	6.715	-0.003	-0.324	-0.526	0.000
4	A	2	SER	0	0.031	0.018	2.185	-10.524	-10.116	3.834	-2.066	-2.177	-0.026
5	A	3	GLU	-1	-0.936	-0.969	3.212	-57.922	-55.951	0.038	-0.947	-1.062	-0.006
6	A	4	HIS	0	-0.057	-0.038	5.323	9.421	9.523	-0.001	-0.008	-0.092	0.000
7	A	5	VAL	0	0.014	0.017	7.254	4.287	4.287	0.000	0.000	0.000	0.000
8	A	6	HIS	0	-0.013	-0.019	5.829	8.603	8.603	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.925	0.970	9.355	27.470	27.470	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.943	-0.979	11.307	-20.568	-20.568	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.031	-0.009	11.296	2.347	2.347	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.022	-0.010	12.726	1.712	1.712	0.000	0.000	0.000	0.000
13	A	11	HIS	0	-0.001	0.007	15.453	1.239	1.239	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.003	-0.007	17.030	1.229	1.229	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.019	0.008	18.098	1.028	1.028	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.850	-0.924	19.726	-13.571	-13.571	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.030	0.007	21.536	0.874	0.874	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.046	-0.033	21.340	0.805	0.805	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.875	0.935	21.051	14.806	14.806	0.000	0.000	0.000	0.000
20	A	18	SER	0	0.007	-0.003	25.294	0.639	0.639	0.000	0.000	0.000	0.000
21	A	19	GLN	0	-0.032	-0.013	27.536	0.730	0.730	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.727	0.830	26.993	11.821	11.821	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.956	-0.994	28.583	-10.887	-10.887	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.971	-0.966	31.580	-9.325	-9.325	0.000	0.000	0.000	0.000
25	A	23	ARG	1	0.878	0.936	33.601	9.508	9.508	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.025	-0.005	34.816	0.247	0.247	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.030	0.004	33.551	0.189	0.189	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.018	-0.006	32.675	-0.412	-0.412	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.048	0.003	26.633	0.079	0.079	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.987	0.983	30.643	9.337	9.337	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.811	-0.890	33.549	-8.671	-8.671	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.009	-0.006	29.570	0.117	0.117	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.878	-0.938	31.300	-10.006	-10.006	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.035	-0.013	32.487	0.128	0.128	0.000	0.000	0.000	0.000
35	A	33	ALA	0	-0.034	-0.007	35.092	0.178	0.178	0.000	0.000	0.000	0.000
36	A	34	THR	0	-0.049	-0.040	31.183	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.027	-0.009	32.952	0.027	0.027	0.000	0.000	0.000	0.000
38	A	36	ILE	0	-0.027	-0.001	26.677	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.925	0.946	27.479	10.174	10.174	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.063	0.033	27.302	-0.415	-0.415	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.013	-0.003	24.593	-0.140	-0.140	0.000	0.000	0.000	0.000
42	A	40	ALA	0	-0.023	-0.009	22.829	-0.628	-0.628	0.000	0.000	0.000	0.000
43	A	41	LEU	0	0.017	0.011	22.630	-0.581	-0.581	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.913	-0.964	23.469	-12.738	-12.738	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.051	-0.025	18.862	-0.602	-0.602	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.001	0.001	18.494	-1.044	-1.044	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.766	-0.859	19.368	-13.116	-13.116	0.000	0.000	0.000	0.000
48	A	46	ALA	0	-0.081	-0.038	18.203	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.048	0.034	15.548	-0.952	-0.952	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.021	-0.009	13.829	-1.658	-1.658	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.107	0.044	9.515	1.289	1.289	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.042	0.024	12.984	0.994	0.994	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.918	0.940	14.185	17.858	17.858	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.010	0.006	15.809	1.149	1.149	0.000	0.000	0.000	0.000
55	A	53	ILE	0	0.012	0.013	13.792	1.069	1.069	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.017	0.012	15.913	0.211	0.211	0.000	0.000	0.000	0.000
57	A	55	PRO	0	-0.065	-0.015	17.664	0.749	0.749	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.052	0.047	21.441	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	57	TYR	0	-0.027	-0.055	20.431	1.077	1.077	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.027	0.014	25.628	0.459	0.459	0.000	0.000	0.000	0.000
61	A	59	GLN	0	0.037	0.027	26.003	0.796	0.796	0.000	0.000	0.000	0.000
62	A	60	GLY	0	-0.013	-0.005	28.006	0.361	0.361	0.000	0.000	0.000	0.000
63	A	61	PHE	0	-0.016	-0.029	28.033	0.356	0.356	0.000	0.000	0.000	0.000
64	A	62	MET	0	0.020	0.014	31.751	0.322	0.322	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.959	0.990	29.121	11.041	11.041	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.923	0.965	30.549	10.580	10.580	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.019	0.000	35.014	0.223	0.223	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.028	0.004	37.211	0.228	0.228	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.002	-0.003	37.806	0.196	0.196	0.000	0.000	0.000	0.000
70	A	68	PHE	0	-0.059	-0.015	39.347	0.180	0.180	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.036	-0.021	41.210	0.179	0.179	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.915	-0.937	43.117	-6.984	-6.984	0.000	0.000	0.000	0.000
73	A	71	MET	0	-0.068	-0.036	41.360	0.126	0.126	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.846	-0.927	39.175	-8.376	-8.376	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.019	-0.014	36.686	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.888	-0.916	34.415	-9.405	-9.405	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.846	0.900	36.151	7.436	7.436	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.016	0.008	38.536	0.018	0.018	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.011	-0.016	32.263	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.866	0.905	34.870	8.947	8.947	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.858	-0.891	36.964	-7.473	-7.473	0.000	0.000	0.000	0.000
82	A	80	HIS	0	-0.088	-0.042	36.634	0.242	0.242	0.000	0.000	0.000	0.000
83	A	81	PRO	0	0.051	0.019	35.152	-0.324	-0.324	0.000	0.000	0.000	0.000
84	A	82	TYR	0	0.003	-0.010	33.556	-0.334	-0.334	0.000	0.000	0.000	0.000
85	A	83	VAL	0	0.023	0.016	32.068	-0.301	-0.301	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.016	0.000	30.443	-0.381	-0.381	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.937	0.968	29.172	10.475	10.475	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.003	0.001	27.551	-0.433	-0.433	0.000	0.000	0.000	0.000
89	A	87	PHE	0	-0.028	-0.024	26.030	-0.443	-0.443	0.000	0.000	0.000	0.000
90	A	88	GLN	0	-0.006	-0.010	24.769	-0.444	-0.444	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.821	-0.902	23.302	-12.379	-12.379	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.039	-0.025	21.676	-0.566	-0.566	0.000	0.000	0.000	0.000
93	A	91	SER	0	-0.030	-0.021	20.159	-0.671	-0.671	0.000	0.000	0.000	0.000
94	A	92	ASP	-1	-0.921	-0.964	18.890	-15.558	-15.558	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.027	0.028	15.662	-0.557	-0.557	0.000	0.000	0.000	0.000
96	A	94	ASN	0	-0.076	-0.053	15.692	-1.387	-1.387	0.000	0.000	0.000	0.000
97	A	95	MET	0	-0.047	-0.028	14.110	-1.575	-1.575	0.000	0.000	0.000	0.000
98	A	96	ASP	-1	-0.864	-0.918	12.859	-21.498	-21.498	0.000	0.000	0.000	0.000
99	A	97	MET	0	-0.052	-0.017	11.205	-1.765	-1.765	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.060	-0.045	9.635	-3.206	-3.206	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.014	0.007	8.114	-4.368	-4.368	0.000	0.000	0.000	0.000
102	A	100	ASP	-1	-0.887	-0.967	7.169	-33.343	-33.343	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.097	-0.036	5.143	-4.740	-4.740	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.844	-0.927	3.052	-77.690	-76.833	0.041	-0.482	-0.416	-0.003
105	A	103	SER	0	-0.066	-0.030	1.918	-39.032	-39.961	8.558	-4.290	-3.339	-0.055
106	A	104	NME	0	-0.035	-0.007	3.338	-1.007	-0.806	0.012	-0.076	-0.136	-0.001

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