FMO DATABASE

FMODB ID: VQK61

Calculation Name: 4MCT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCT

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A224

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-577821.147875
FMO2-HF: Nuclear repulsion	542357.009975
FMO2-HF: Total energy	-35464.1379
FMO2-MP2: Total energy	-35567.480344

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.
-2.451	1.68	1.578	-2.551	-3.158	-0.005

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 : 0.053 / q_NPA : 0.034

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	GLN	0	0.047	0.026	2.600	-4.850	-1.654	1.538	-2.352	-2.382	-0.005
4	A	4	PHE	0	0.043	0.036	3.216	-0.100	0.733	0.040	-0.182	-0.691	0.000
5	A	5	LYS	1	0.986	0.980	4.344	0.986	1.088	0.000	-0.017	-0.085	0.000
6	A	6	VAL	0	0.011	0.006	8.040	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.012	-0.015	10.344	0.192	0.192	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.096	0.063	13.858	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.042	0.004	17.190	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.020	0.016	18.950	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.906	-0.960	17.712	-0.424	-0.424	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.101	-0.042	15.753	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.039	0.023	19.032	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.038	-0.027	22.653	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.950	0.963	16.082	0.518	0.518	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.866	-0.918	21.039	-0.441	-0.441	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.096	-0.067	23.592	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.973	-0.982	25.533	-0.206	-0.206	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.905	-0.937	23.224	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.071	-0.036	26.662	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.006	0.016	29.333	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.112	-0.051	30.615	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.046	0.021	30.697	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.101	0.030	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.932	0.966	31.770	0.138	0.138	0.000	0.000	0.000	0.000
26	A	26	ARG	1	1.000	0.991	34.866	0.170	0.170	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.068	0.034	28.206	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.032	-0.021	32.971	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.011	-0.009	34.336	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.023	-0.004	33.592	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.012	0.022	30.580	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.002	0.014	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.043	-0.021	32.409	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.050	0.021	35.500	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.076	0.006	34.548	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.003	0.006	33.531	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.013	-0.009	30.915	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.056	0.028	29.474	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.044	-0.011	28.679	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.969	0.979	28.187	0.176	0.176	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.007	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.018	-0.005	24.172	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.020	-0.003	23.758	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.014	0.013	21.411	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.915	0.950	22.333	0.204	0.204	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.038	-0.016	25.112	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.004	0.004	23.301	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.017	-0.008	22.001	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.013	-0.004	24.196	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.112	0.039	26.905	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.034	0.029	28.335	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.025	-0.007	27.744	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.019	25.711	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.032	0.012	27.158	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.869	0.930	30.379	0.200	0.200	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	-0.002	25.253	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.007	0.013	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.041	-0.009	28.098	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.055	-0.024	30.294	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.034	-0.031	25.100	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.044	26.223	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	-0.012	21.514	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.038	0.017	23.310	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.053	0.015	24.260	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.871	-0.951	22.252	-0.377	-0.377	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.050	-0.015	16.963	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.055	0.006	19.599	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.000	20.804	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.935	0.985	15.898	0.675	0.675	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.014	0.000	15.187	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.005	0.013	16.299	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.028	0.019	17.927	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.035	-0.018	12.830	0.026	0.026	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.036	-0.020	13.276	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.845	-0.937	14.632	-0.436	-0.436	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.002	-0.014	14.525	0.038	0.038	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.785	0.887	5.842	1.955	1.955	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.025	-0.013	12.246	0.117	0.117	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.008	15.016	0.066	0.066	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.857	-0.909	9.872	-0.485	-0.485	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.058	-0.032	12.870	0.051	0.051	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.036	-0.008	16.238	0.050	0.050	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.034	-0.024	19.105	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.870	-0.931	20.379	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.032	-0.035	20.491	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.016	0.026	23.372	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.016	0.007	24.858	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.065	-0.045	24.801	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.003	0.003	26.320	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.018	-0.001	22.763	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.011	-0.012	26.557	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.006	0.011	28.081	-0.002	-0.002	0.000	0.000	0.000	0.000

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