FMO DATABASE

FMODB ID: V5591

Calculation Name: 4ZWS-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: E

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-675952.683996
FMO2-HF: Nuclear repulsion	636178.844938
FMO2-HF: Total energy	-39773.839057
FMO2-MP2: Total energy	-39888.388246

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-13.48	-3.497	5.935	-4.394	-11.524	-0.004

Interaction energy analysis for fragmet #1(E:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.002

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	E	3	LEU	0	0.039	0.020	3.786	-0.133	2.291	-0.016	-1.172	-1.236	0.005
4	E	4	GLU	-1	-0.825	-0.919	5.559	-0.873	-0.873	0.000	0.000	0.000	0.000
5	E	5	ASP	-1	-0.856	-0.902	4.499	-1.084	-0.967	-0.001	-0.009	-0.106	0.000
6	E	6	LEU	0	-0.036	-0.019	3.036	-0.561	0.424	1.389	-0.413	-1.960	0.003
7	E	7	GLN	0	0.008	-0.006	5.967	-0.111	-0.111	0.000	0.000	0.000	0.000
8	E	8	GLU	-1	-0.789	-0.889	9.233	0.168	0.168	0.000	0.000	0.000	0.000
9	E	9	GLU	-1	-0.840	-0.910	7.475	2.330	2.330	0.000	0.000	0.000	0.000
10	E	10	LEU	0	0.031	0.015	9.869	-0.072	-0.072	0.000	0.000	0.000	0.000
11	E	11	LYS	1	0.818	0.904	11.679	-0.224	-0.224	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.896	0.950	11.267	-0.492	-0.492	0.000	0.000	0.000	0.000
13	E	13	ASP	-1	-0.771	-0.862	11.935	0.975	0.975	0.000	0.000	0.000	0.000
14	E	14	VAL	0	-0.031	-0.030	15.219	-0.044	-0.044	0.000	0.000	0.000	0.000
15	E	15	PHE	0	-0.025	0.007	17.509	-0.056	-0.056	0.000	0.000	0.000	0.000
16	E	16	ILE	0	0.013	0.016	20.269	0.020	0.020	0.000	0.000	0.000	0.000
17	E	17	ASP	-1	-0.771	-0.844	23.346	0.154	0.154	0.000	0.000	0.000	0.000
18	E	18	SER	0	0.012	-0.009	25.846	-0.003	-0.003	0.000	0.000	0.000	0.000
19	E	19	THR	0	-0.048	-0.051	29.161	-0.007	-0.007	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.838	0.909	26.805	-0.178	-0.178	0.000	0.000	0.000	0.000
21	E	21	LEU	0	0.068	0.030	26.680	0.017	0.017	0.000	0.000	0.000	0.000
22	E	22	GLN	0	0.021	0.006	26.598	0.015	0.015	0.000	0.000	0.000	0.000
23	E	23	TYR	0	0.008	0.012	20.032	0.004	0.004	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.772	-0.872	21.609	0.344	0.344	0.000	0.000	0.000	0.000
25	E	25	ALA	0	-0.011	-0.010	21.758	0.030	0.030	0.000	0.000	0.000	0.000
26	E	26	ALA	0	-0.017	-0.002	22.349	0.017	0.017	0.000	0.000	0.000	0.000
27	E	27	ASN	0	0.006	-0.005	17.792	0.042	0.042	0.000	0.000	0.000	0.000
28	E	28	ASN	0	0.012	0.011	17.502	0.061	0.061	0.000	0.000	0.000	0.000
29	E	29	VAL	0	0.016	0.003	16.648	0.055	0.055	0.000	0.000	0.000	0.000
30	E	30	MET	0	0.012	0.012	15.086	0.033	0.033	0.000	0.000	0.000	0.000
31	E	31	LEU	0	0.006	0.004	12.970	0.096	0.096	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.010	-0.004	11.694	0.141	0.141	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.026	-0.008	11.508	0.074	0.074	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.789	0.879	8.194	-1.162	-1.162	0.000	0.000	0.000	0.000
35	E	35	TRP	0	0.013	-0.029	6.415	0.550	0.550	0.000	0.000	0.000	0.000
36	E	36	LEU	0	0.010	0.024	6.989	0.131	0.131	0.000	0.000	0.000	0.000
37	E	37	ASN	0	0.007	-0.005	6.918	-0.124	-0.124	0.000	0.000	0.000	0.000
38	E	38	LYS	1	0.813	0.923	2.826	-5.247	-4.142	0.208	-0.293	-1.020	0.001
39	E	39	HIS	0	0.069	0.032	3.332	-1.459	-0.595	0.035	-0.440	-0.460	-0.004
40	E	40	SER	0	-0.029	-0.013	5.980	-0.170	-0.170	0.000	0.000	0.000	0.000
41	E	41	SER	0	-0.034	-0.042	3.156	-0.301	-0.037	0.034	-0.058	-0.240	0.000
42	E	42	ILE	0	-0.008	-0.001	2.640	-1.352	-0.551	1.499	-0.388	-1.912	-0.001
43	E	43	LYS	1	0.929	0.962	4.824	-0.758	-0.739	-0.001	-0.005	-0.013	0.000
44	E	44	LYS	1	0.947	0.985	7.706	-0.344	-0.344	0.000	0.000	0.000	0.000
45	E	45	GLU	-1	-0.772	-0.852	5.755	-0.211	-0.211	0.000	0.000	0.000	0.000
46	E	46	MET	0	-0.014	-0.009	7.611	-0.057	-0.057	0.000	0.000	0.000	0.000
47	E	47	LEU	0	-0.001	0.010	9.837	-0.051	-0.051	0.000	0.000	0.000	0.000
48	E	48	ARG	1	0.781	0.850	9.662	0.152	0.152	0.000	0.000	0.000	0.000
49	E	49	ILE	0	-0.008	-0.001	8.367	-0.029	-0.029	0.000	0.000	0.000	0.000
50	E	50	GLU	-1	-0.862	-0.928	12.952	-0.070	-0.070	0.000	0.000	0.000	0.000
51	E	51	ALA	0	-0.071	-0.036	15.310	0.004	0.004	0.000	0.000	0.000	0.000
52	E	52	GLN	0	-0.002	0.007	14.239	-0.008	-0.008	0.000	0.000	0.000	0.000
53	E	53	LYS	1	0.829	0.910	16.491	0.215	0.215	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.847	0.934	18.416	0.065	0.065	0.000	0.000	0.000	0.000
55	E	94	LEU	0	0.045	0.019	18.516	-0.005	-0.005	0.000	0.000	0.000	0.000
56	E	95	LYS	1	0.961	0.963	14.897	0.439	0.439	0.000	0.000	0.000	0.000
57	E	96	VAL	0	0.057	0.023	12.856	-0.102	-0.102	0.000	0.000	0.000	0.000
58	E	97	ASP	-1	-0.803	-0.897	12.758	-0.360	-0.360	0.000	0.000	0.000	0.000
59	E	98	THR	0	-0.015	0.008	12.088	0.039	0.039	0.000	0.000	0.000	0.000
60	E	99	SER	0	-0.013	-0.003	7.584	0.021	0.021	0.000	0.000	0.000	0.000
61	E	100	LEU	0	0.018	0.007	8.651	-0.140	-0.140	0.000	0.000	0.000	0.000
62	E	101	GLN	0	0.026	-0.007	10.625	0.145	0.145	0.000	0.000	0.000	0.000
63	E	102	TYR	0	-0.003	0.006	4.456	-0.105	0.063	-0.001	-0.029	-0.138	0.000
64	E	103	TRP	0	0.048	0.004	2.445	-4.172	-1.670	1.336	-1.051	-2.787	-0.006
65	E	104	GLY	0	0.055	0.033	6.723	0.667	0.667	0.000	0.000	0.000	0.000
66	E	105	ILE	0	0.026	0.024	8.434	0.179	0.179	0.000	0.000	0.000	0.000
67	E	106	LEU	0	-0.026	-0.004	2.201	-0.528	0.056	1.453	-0.507	-1.531	-0.002
68	E	107	LEU	0	-0.038	-0.022	6.047	0.741	0.741	0.000	0.000	0.000	0.000
69	E	108	ASP	-1	-0.884	-0.945	8.157	0.396	0.396	0.000	0.000	0.000	0.000
70	E	109	PHE	0	-0.047	-0.022	7.436	-0.092	-0.092	0.000	0.000	0.000	0.000
71	E	110	CYS	0	-0.040	-0.034	5.704	0.237	0.387	0.000	-0.029	-0.121	0.000
72	E	111	SER	0	-0.015	-0.009	8.460	-0.149	-0.149	0.000	0.000	0.000	0.000
73	E	112	GLY	0	0.073	0.045	11.554	-0.080	-0.080	0.000	0.000	0.000	0.000
74	E	113	ALA	0	-0.009	0.003	10.002	-0.090	-0.090	0.000	0.000	0.000	0.000
75	E	114	LEU	0	-0.029	-0.014	9.939	-0.108	-0.108	0.000	0.000	0.000	0.000
76	E	115	ASP	-1	-0.892	-0.940	12.894	0.340	0.340	0.000	0.000	0.000	0.000
77	E	116	ALA	0	-0.031	-0.019	14.906	-0.064	-0.064	0.000	0.000	0.000	0.000
78	E	117	ILE	0	0.009	-0.001	13.103	-0.064	-0.064	0.000	0.000	0.000	0.000
79	E	118	LYS	1	0.948	0.982	16.186	-0.386	-0.386	0.000	0.000	0.000	0.000
80	E	119	SER	0	-0.021	-0.016	18.411	-0.050	-0.050	0.000	0.000	0.000	0.000
81	E	120	ARG	1	0.781	0.872	18.276	-0.421	-0.421	0.000	0.000	0.000	0.000
82	E	121	GLY	0	0.019	0.005	20.290	-0.028	-0.028	0.000	0.000	0.000	0.000
83	E	122	PHE	0	-0.033	-0.021	21.989	-0.025	-0.025	0.000	0.000	0.000	0.000
84	E	123	ALA	0	0.041	0.027	24.073	-0.024	-0.024	0.000	0.000	0.000	0.000
85	E	124	ILE	0	0.002	0.007	22.458	-0.021	-0.021	0.000	0.000	0.000	0.000
86	E	125	LYS	1	0.846	0.918	26.303	-0.178	-0.178	0.000	0.000	0.000	0.000
87	E	126	HIS	0	-0.004	-0.015	27.888	-0.019	-0.019	0.000	0.000	0.000	0.000
88	E	127	ILE	0	0.026	0.009	27.242	-0.013	-0.013	0.000	0.000	0.000	0.000
89	E	128	GLN	0	-0.016	-0.014	30.657	-0.007	-0.007	0.000	0.000	0.000	0.000
90	E	129	ASP	-1	-0.837	-0.913	32.552	0.132	0.132	0.000	0.000	0.000	0.000
91	E	130	MET	0	-0.023	-0.012	32.371	-0.007	-0.007	0.000	0.000	0.000	0.000
92	E	131	ARG	1	0.870	0.938	31.139	-0.151	-0.151	0.000	0.000	0.000	0.000
93	E	132	ALA	0	-0.039	-0.021	36.734	-0.006	-0.006	0.000	0.000	0.000	0.000
94	E	133	PHE	0	-0.054	-0.020	38.456	-0.006	-0.006	0.000	0.000	0.000	0.000
95	E	134	GLU	-1	-0.951	-0.979	39.282	0.078	0.078	0.000	0.000	0.000	0.000
96	E	135	ALA	0	-0.083	-0.015	41.514	-0.005	-0.005	0.000	0.000	0.000	0.000

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