FMO DATABASE

FMODB ID: MV5VZ

Calculation Name: 4CW9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CW9

Chain ID: A

ChEMBL ID:

UniProt ID: M7X179

Base Structure: X-ray

Registration Date: 2023-09-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793081.937863
FMO2-HF: Nuclear repulsion	752688.757135
FMO2-HF: Total energy	-40393.180729
FMO2-MP2: Total energy	-40510.562298

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:ALA)

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

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.
-2.31	0.58	0.003	-1.397	-1.497	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.006

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	4	LEU	0	-0.028	-0.025	3.624	-0.530	2.022	0.006	-1.301	-1.258	0.005
4	A	5	HIS	0	-0.011	0.000	5.393	0.330	0.330	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.029	-0.014	8.482	0.158	0.158	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.058	0.008	11.772	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.022	0.023	15.246	0.040	0.040	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.069	0.019	16.447	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.850	-0.929	18.258	-0.253	-0.253	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.039	-0.020	13.511	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.005	0.004	13.484	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.003	-0.001	15.040	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.007	-0.013	16.026	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.011	-0.005	9.444	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.033	-0.033	13.561	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.048	-0.010	15.642	0.042	0.042	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.033	-0.011	12.955	0.032	0.032	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.977	-0.981	10.136	-0.731	-0.731	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.939	0.990	13.028	0.405	0.405	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.002	-0.022	12.550	0.077	0.077	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.014	0.020	10.597	-0.207	-0.207	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.008	0.007	10.622	0.233	0.233	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.008	-0.013	10.881	-0.261	-0.261	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.874	-0.942	11.862	-0.604	-0.604	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.021	-0.004	13.511	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.038	-0.013	12.223	0.050	0.050	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.078	0.035	16.191	0.017	0.017	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.029	-0.014	16.143	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.008	0.006	18.144	0.030	0.030	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.034	-0.023	20.294	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.054	0.023	22.132	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.007	-0.003	24.711	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.000	-0.003	22.764	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.934	0.976	16.611	0.167	0.167	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.084	0.033	15.420	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.020	0.012	14.424	0.044	0.044	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.032	0.006	11.350	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.002	-0.008	10.018	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.034	0.000	10.178	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.036	0.018	8.374	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.924	-0.975	5.236	-1.331	-1.331	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.956	-0.982	5.855	-0.487	-0.487	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.031	-0.029	8.415	0.037	0.037	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.020	0.004	4.165	-0.059	0.028	0.000	-0.026	-0.061	0.000
45	A	46	GLY	0	-0.035	-0.007	4.179	-0.911	-0.774	-0.001	-0.053	-0.083	0.000
46	A	47	GLN	0	-0.074	-0.034	5.120	0.455	0.487	-0.001	0.000	-0.031	0.000
47	A	48	TYR	0	-0.015	-0.001	7.095	0.267	0.267	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.055	0.014	4.278	-1.141	-1.059	-0.001	-0.017	-0.064	0.000
49	A	50	ASN	0	-0.054	-0.027	6.127	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.033	0.003	7.999	0.211	0.211	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.943	0.977	5.097	1.430	1.430	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.029	0.024	5.880	0.644	0.644	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.009	0.012	6.486	-0.758	-0.758	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.880	0.953	8.639	0.982	0.982	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.004	-0.008	10.410	0.027	0.027	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.849	-0.921	13.647	-0.269	-0.269	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.018	-0.041	15.506	0.025	0.025	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.922	-0.958	18.967	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.117	-0.058	16.577	0.037	0.037	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.021	0.021	17.002	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.905	-0.946	19.133	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.879	-0.948	21.881	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.015	0.017	16.248	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.019	0.000	20.247	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.010	0.001	22.115	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.024	-0.013	22.680	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.061	0.017	18.150	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.781	0.897	23.065	0.227	0.227	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.007	0.013	20.349	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.908	0.948	23.633	0.229	0.229	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.004	0.025	23.982	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.021	0.065	19.205	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.031	-0.004	17.063	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.054	-0.041	18.365	0.044	0.044	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.009	-0.001	13.230	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.005	-0.002	16.186	0.076	0.076	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.015	0.004	14.826	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.007	-0.006	15.423	0.100	0.100	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.923	0.967	15.405	0.279	0.279	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.889	-0.957	17.241	-0.311	-0.311	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.026	0.021	17.848	0.040	0.040	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.046	-0.019	19.501	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.793	-0.897	19.928	-0.394	-0.394	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.065	-0.042	19.353	0.052	0.052	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.936	0.963	20.337	0.417	0.417	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.829	0.901	19.948	0.294	0.294	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.045	-0.008	17.601	0.043	0.043	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.005	-0.020	20.636	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.036	0.020	21.130	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.004	-0.008	18.625	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.861	-0.942	19.583	-0.255	-0.255	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.958	0.960	15.651	0.238	0.238	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.006	0.007	17.852	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.023	0.031	20.037	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.007	-0.001	12.450	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.960	0.984	15.442	0.252	0.252	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.013	0.002	16.486	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.093	-0.034	15.689	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.012	0.006	11.664	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.900	-0.962	14.342	-0.415	-0.415	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.158	-0.064	16.704	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.019	0.002	14.336	0.043	0.043	0.000	0.000	0.000	0.000

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