FMO DATABASE

FMODB ID: 14MQZ

Calculation Name: 3MGJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q58875

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	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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720614.94773
FMO2-HF: Nuclear repulsion	680971.005434
FMO2-HF: Total energy	-39643.942296
FMO2-MP2: Total energy	-39758.830959

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.
-27.334	-19.37	20.412	-11.861	-16.514	-0.096

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 : -0.052 / q_NPA : -0.026

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	MET	0	0.004	0.000	3.423	-2.294	0.266	0.023	-1.239	-1.344	0.000
4	A	4	ARG	1	0.725	0.807	5.644	0.254	0.254	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.897	-0.954	9.416	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.017	0.020	12.257	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.870	-0.938	15.297	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.007	0.018	17.790	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.869	0.901	20.969	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.037	0.024	24.630	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.033	-0.037	27.910	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.002	0.001	23.008	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.048	-0.026	25.671	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.973	-0.989	28.248	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.022	0.026	27.257	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.028	-0.026	25.779	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.017	0.019	21.855	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.041	0.022	18.939	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.004	-0.007	19.141	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.985	0.999	19.269	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.032	0.023	15.800	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.024	-0.022	14.855	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.904	-0.955	14.531	0.361	0.361	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.791	0.881	15.671	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.000	0.004	9.762	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.033	-0.008	11.017	0.095	0.095	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.912	-0.954	12.532	0.387	0.387	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.110	-0.028	11.674	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.036	-0.006	9.701	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.035	-0.018	6.421	0.142	0.142	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.898	-0.952	6.391	1.519	1.519	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.037	-0.032	8.110	-0.270	-0.270	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.884	0.943	9.654	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.022	0.016	11.355	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.065	-0.024	11.495	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.847	-0.918	15.223	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.015	-0.035	19.006	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.897	-0.887	22.003	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.023	-0.024	25.377	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.034	0.029	28.687	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.825	0.893	31.780	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.858	0.908	35.029	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	1.049	1.023	34.388	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.006	0.001	35.305	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.835	-0.886	33.588	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.001	0.007	29.070	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.033	-0.019	26.978	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.050	-0.063	22.161	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.002	-0.002	19.762	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.831	0.937	16.438	0.100	0.100	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.027	-0.034	12.516	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.019	0.021	6.957	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.018	-0.001	8.727	0.206	0.206	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.010	0.005	2.796	-0.983	-0.675	1.653	-0.372	-1.588	0.000
55	A	55	GLY	0	0.060	0.013	3.574	0.453	0.943	0.008	-0.123	-0.375	0.000
56	A	56	ARG	1	0.848	0.915	2.592	-4.608	-3.040	2.769	-1.929	-2.408	-0.021
57	A	57	ASP	-1	-0.796	-0.892	2.801	1.774	3.056	0.806	-0.729	-1.359	-0.009
58	A	58	GLU	-1	-0.801	-0.880	4.347	-0.689	-0.616	-0.001	-0.007	-0.065	0.000
59	A	59	ARG	1	0.942	0.973	7.114	-0.683	-0.683	0.000	0.000	0.000	0.000
60	A	60	HIS	1	0.755	0.839	7.133	-0.718	-0.718	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.027	0.028	5.898	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.783	-0.873	8.601	0.136	0.136	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.934	-0.943	11.651	0.442	0.442	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.026	0.005	8.388	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.008	0.005	11.069	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.053	-0.045	13.993	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.792	-0.874	16.022	0.245	0.245	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.045	-0.020	13.687	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.838	0.900	17.470	-0.130	-0.130	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.868	-0.904	19.761	0.111	0.111	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.058	-0.037	19.051	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.009	-0.023	21.471	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.040	-0.010	23.080	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.985	-0.971	25.436	0.093	0.093	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.072	-0.039	25.089	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.008	-0.003	28.106	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.959	-0.976	29.780	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.111	-0.058	23.371	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.823	-0.880	24.943	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.908	-0.979	17.011	0.076	0.076	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.008	0.003	19.802	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.793	-0.893	14.747	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.060	-0.026	15.510	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.045	-0.023	14.927	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.046	0.034	12.186	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.042	-0.033	14.879	0.031	0.031	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.962	-0.985	13.116	-0.687	-0.687	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.927	14.269	0.213	0.213	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.868	-0.926	8.256	-0.611	-0.611	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.002	0.005	7.751	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.030	-0.012	2.854	-1.772	-0.820	0.190	-0.473	-0.669	0.004
92	A	92	LEU	0	-0.030	-0.009	2.611	-0.615	1.285	0.947	-0.701	-2.146	0.000
93	A	93	PRO	0	-0.026	-0.007	1.942	-7.039	-8.927	7.779	-3.040	-2.851	-0.033
94	A	94	GLU	-1	-0.875	-0.952	1.978	-13.837	-13.359	6.240	-3.239	-3.479	-0.037
95	A	95	GLY	0	-0.011	-0.008	4.608	0.794	0.858	-0.001	-0.005	-0.057	0.000
96	A	96	PHE	0	-0.028	-0.013	4.666	0.179	0.356	-0.001	-0.004	-0.173	0.000
97	A	97	TYR	0	-0.034	0.000	5.730	0.746	0.746	0.000	0.000	0.000	0.000

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