FMO DATABASE

FMODB ID: 7292K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-793829.736186
FMO2-HF: Nuclear repulsion	753435.957658
FMO2-HF: Total energy	-40393.778528
FMO2-MP2: Total energy	-40511.169165

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.
-2.34	0.678	-0.007	-1.429	-1.581	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 : 0.015 / q_NPA : 0.007

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	-0.022	-0.021	3.731	-0.754	1.841	-0.004	-1.316	-1.275	0.005
4	A	5	HIS	0	-0.009	0.000	5.407	0.356	0.356	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.034	-0.015	8.584	0.141	0.141	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.050	0.004	11.880	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.026	0.024	15.352	0.044	0.044	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.065	0.026	16.567	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.850	-0.921	18.389	-0.293	-0.293	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.047	-0.023	13.668	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.001	0.003	13.581	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.002	-0.013	15.178	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.002	-0.003	16.109	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.021	-0.007	9.463	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.023	-0.031	13.630	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.060	-0.020	15.771	0.049	0.049	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.032	-0.003	13.320	0.042	0.042	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.891	-0.928	9.464	-1.044	-1.044	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.869	0.920	13.153	0.413	0.413	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.008	-0.016	12.529	0.085	0.085	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.016	0.021	10.729	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.000	0.000	10.761	0.233	0.233	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.001	-0.006	10.985	-0.261	-0.261	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.868	-0.942	11.771	-0.560	-0.560	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.016	-0.004	13.596	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.022	-0.015	12.305	0.057	0.057	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.075	0.032	16.258	0.011	0.011	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.018	-0.006	16.086	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	TRP	0	-0.024	-0.013	18.180	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.041	-0.026	20.330	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.059	0.028	22.158	0.011	0.011	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.002	-0.003	24.740	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.011	-0.002	22.529	0.009	0.009	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.930	0.969	16.787	0.101	0.101	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.102	0.037	15.589	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.021	0.022	14.295	0.048	0.048	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.044	0.015	11.518	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.014	-0.011	10.020	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.031	0.001	10.169	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.050	0.022	8.077	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.851	-0.935	5.452	-1.188	-1.188	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.927	-0.962	5.826	-0.227	-0.227	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.018	-0.023	8.458	0.071	0.071	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.031	0.006	4.110	-0.059	0.026	0.000	-0.026	-0.058	0.000
45	A	46	GLY	0	-0.031	-0.004	4.151	-0.824	-0.677	-0.001	-0.056	-0.090	0.000
46	A	47	GLN	0	-0.095	-0.050	5.231	0.375	0.409	-0.001	0.001	-0.033	0.000
47	A	48	TYR	0	-0.061	-0.042	7.061	0.224	0.224	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.026	0.003	3.966	-0.727	-0.570	-0.001	-0.032	-0.125	0.000
49	A	50	ASN	0	-0.047	-0.023	6.023	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.032	-0.001	7.807	0.195	0.195	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.846	0.913	5.756	1.129	1.129	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.026	0.022	5.762	0.668	0.668	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.013	0.009	6.486	-0.751	-0.751	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.810	0.913	8.218	0.989	0.989	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.003	-0.013	10.501	0.011	0.011	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.848	-0.924	13.744	-0.260	-0.260	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.008	-0.037	15.587	0.020	0.020	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.883	-0.936	19.041	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.123	-0.063	16.748	0.040	0.040	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.029	0.024	17.082	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.898	-0.940	19.232	-0.186	-0.186	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.872	-0.948	21.909	-0.246	-0.246	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.021	0.015	16.586	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.021	-0.002	20.290	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.015	-0.003	22.219	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.013	-0.010	22.855	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.072	0.026	18.274	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.768	0.898	23.090	0.237	0.237	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.017	0.022	20.533	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.903	0.943	23.683	0.230	0.230	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.016	0.025	23.764	0.024	0.024	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.063	0.041	19.568	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.037	0.001	17.019	0.039	0.039	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.054	-0.045	18.382	0.043	0.043	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.009	0.002	13.183	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.008	0.000	16.187	0.074	0.074	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.003	-0.002	14.964	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.001	-0.004	15.593	0.100	0.100	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.933	0.967	15.642	0.278	0.278	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.830	-0.896	17.429	-0.327	-0.327	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.039	0.028	18.028	0.041	0.041	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.030	-0.011	19.673	0.020	0.020	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.791	-0.872	20.161	-0.401	-0.401	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.063	-0.047	19.380	0.057	0.057	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.928	0.961	19.794	0.398	0.398	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.812	0.872	19.905	0.297	0.297	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.050	-0.016	17.525	0.042	0.042	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.011	-0.001	20.618	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.030	0.016	21.115	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.007	-0.010	18.632	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.848	-0.940	19.544	-0.208	-0.208	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.933	0.956	15.201	0.159	0.159	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.009	-0.003	17.818	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.027	0.030	19.949	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.017	0.003	12.453	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.872	0.924	15.363	0.204	0.204	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.008	0.007	16.404	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.098	-0.015	15.537	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.027	0.013	11.460	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.805	-0.885	14.195	-0.332	-0.332	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.143	-0.078	16.590	0.026	0.026	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.017	0.007	14.173	0.035	0.035	0.000	0.000	0.000	0.000

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