FMO DATABASE

FMODB ID: G6GN1

Calculation Name: 4M6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M6A

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-524309.389254
FMO2-HF: Nuclear repulsion	491054.522192
FMO2-HF: Total energy	-33254.867062
FMO2-MP2: Total energy	-33354.028117

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-1.472	-0.212	-0.015	-0.495	-0.751	0.003

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.017

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	4	ALA	0	0.038	0.019	3.837	-1.358	-0.098	-0.015	-0.495	-0.751	0.003
4	A	5	PRO	0	0.030	0.007	5.920	0.470	0.470	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.933	0.961	8.517	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.043	-0.026	11.822	0.005	0.005	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.047	0.035	14.583	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.000	-0.004	16.126	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.003	0.003	19.739	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.030	-0.023	22.068	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.925	-0.953	25.546	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.021	-0.015	26.310	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.040	-0.020	29.201	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.865	-0.935	27.115	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.930	-0.956	31.932	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.018	-0.009	30.755	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.010	0.000	30.434	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.815	0.885	30.514	0.093	0.093	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.013	0.011	28.042	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.018	-0.015	32.005	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.042	0.002	28.508	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.007	-0.011	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.005	-0.005	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.007	-0.005	35.661	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.834	-0.913	35.487	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.068	-0.036	33.654	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.008	0.016	33.780	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.031	-0.023	28.646	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.779	-0.880	25.803	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.044	-0.023	23.544	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.024	0.011	25.174	0.011	0.011	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.055	-0.020	19.812	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.017	0.013	22.692	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.027	0.007	20.991	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.026	0.011	22.187	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.010	-0.010	21.642	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.775	-0.855	23.826	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.033	-0.066	26.064	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.989	-0.983	27.785	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.847	0.905	22.439	0.103	0.103	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.003	0.000	21.838	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.027	-0.019	18.719	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.888	-0.925	16.985	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.026	0.007	18.481	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.015	0.012	17.379	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.048	-0.037	16.680	0.025	0.025	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.019	0.028	17.144	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.035	-0.040	19.455	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.016	0.033	20.979	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.063	0.012	24.072	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.035	0.021	26.018	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.052	-0.025	28.782	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.897	-0.935	27.851	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.821	0.886	30.657	0.113	0.113	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.007	-0.016	31.284	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.029	-0.014	23.031	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.751	-0.836	28.199	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.047	-0.035	25.280	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.002	-0.008	25.564	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.001	0.011	24.286	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.089	-0.034	24.854	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.825	0.884	25.823	0.092	0.092	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.044	0.025	28.929	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.033	-0.009	32.727	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.065	-0.035	30.262	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.869	-0.911	31.567	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.021	0.032	24.876	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.042	0.010	27.671	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.049	-0.035	26.772	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.005	0.001	26.096	0.011	0.011	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.002	0.000	26.016	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.003	-0.001	24.805	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.072	0.035	27.004	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.001	-0.006	22.956	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.879	0.937	26.364	0.132	0.132	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.011	-0.014	24.791	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.013	0.006	22.234	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.102	-0.050	22.899	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.886	0.957	20.941	0.180	0.180	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.008	-0.004	26.305	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.032	-0.030	29.039	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.016	0.001	28.481	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.015	0.008	30.138	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.013	-0.031	29.786	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.016	0.003	31.372	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.816	-0.907	31.460	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.078	-0.020	29.232	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.021	0.002	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.024	-0.015	30.491	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)