FMO DATABASE

FMODB ID: K99L3

Calculation Name: 4ZWS-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: F

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	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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-647172.978494
FMO2-HF: Nuclear repulsion	608504.7006
FMO2-HF: Total energy	-38668.277894
FMO2-MP2: Total energy	-38779.390998

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(F:1:MET)

Summations of interaction energy for fragment #1(F: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.
-10.54	-5.227	10.801	-4.05	-12.061	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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	F	3	LEU	0	0.043	0.016	3.806	-0.696	1.668	-0.017	-1.180	-1.166	0.005
4	F	4	GLU	-1	-0.869	-0.945	5.581	-1.483	-1.483	0.000	0.000	0.000	0.000
5	F	5	ASP	-1	-0.851	-0.901	4.710	-2.261	-2.131	-0.001	-0.006	-0.122	0.000
6	F	6	LEU	0	-0.020	-0.012	2.047	0.249	-0.925	4.501	-0.606	-2.720	0.003
7	F	7	GLN	0	0.005	0.000	5.773	0.280	0.280	0.000	0.000	0.000	0.000
8	F	8	GLU	-1	-0.827	-0.913	9.456	-0.278	-0.278	0.000	0.000	0.000	0.000
9	F	9	GLU	-1	-0.901	-0.947	5.581	-0.162	-0.162	0.000	0.000	0.000	0.000
10	F	10	LEU	0	0.019	0.004	8.824	0.117	0.117	0.000	0.000	0.000	0.000
11	F	11	LYS	1	0.938	0.979	10.200	0.366	0.366	0.000	0.000	0.000	0.000
12	F	12	LYS	1	0.807	0.884	11.070	0.450	0.450	0.000	0.000	0.000	0.000
13	F	13	ASP	-1	-0.791	-0.895	10.077	0.044	0.044	0.000	0.000	0.000	0.000
14	F	14	VAL	0	-0.043	-0.033	13.293	0.040	0.040	0.000	0.000	0.000	0.000
15	F	15	PHE	0	-0.014	0.006	15.548	0.010	0.010	0.000	0.000	0.000	0.000
16	F	16	ILE	0	-0.001	0.007	18.595	0.021	0.021	0.000	0.000	0.000	0.000
17	F	17	ASP	-1	-0.790	-0.858	21.435	-0.018	-0.018	0.000	0.000	0.000	0.000
18	F	18	SER	0	0.000	-0.021	24.039	0.011	0.011	0.000	0.000	0.000	0.000
19	F	19	THR	0	-0.053	-0.058	27.270	0.007	0.007	0.000	0.000	0.000	0.000
20	F	20	LYS	1	0.890	0.954	23.167	-0.003	-0.003	0.000	0.000	0.000	0.000
21	F	21	LEU	0	0.071	0.030	24.964	0.007	0.007	0.000	0.000	0.000	0.000
22	F	22	GLN	0	0.015	0.004	25.164	0.012	0.012	0.000	0.000	0.000	0.000
23	F	23	TYR	0	0.002	0.007	19.112	0.007	0.007	0.000	0.000	0.000	0.000
24	F	24	GLU	-1	-0.779	-0.876	19.942	0.052	0.052	0.000	0.000	0.000	0.000
25	F	25	ALA	0	-0.011	-0.006	20.351	0.015	0.015	0.000	0.000	0.000	0.000
26	F	26	ALA	0	-0.009	0.001	21.189	0.018	0.018	0.000	0.000	0.000	0.000
27	F	27	ASN	0	0.023	-0.001	15.907	0.047	0.047	0.000	0.000	0.000	0.000
28	F	28	ASN	0	0.022	0.024	16.290	0.007	0.007	0.000	0.000	0.000	0.000
29	F	29	VAL	0	0.007	-0.002	15.593	0.028	0.028	0.000	0.000	0.000	0.000
30	F	30	MET	0	0.004	0.007	13.628	0.046	0.046	0.000	0.000	0.000	0.000
31	F	31	LEU	0	-0.003	-0.004	11.811	0.060	0.060	0.000	0.000	0.000	0.000
32	F	32	TYR	0	0.002	0.011	10.600	0.049	0.049	0.000	0.000	0.000	0.000
33	F	33	SER	0	-0.004	0.001	10.972	0.117	0.117	0.000	0.000	0.000	0.000
34	F	34	LYS	1	0.813	0.918	7.347	0.036	0.036	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.008	-0.032	4.994	0.183	0.183	0.000	0.000	0.000	0.000
36	F	36	LEU	0	0.000	0.014	6.838	0.228	0.228	0.000	0.000	0.000	0.000
37	F	37	ASN	0	-0.008	-0.015	7.414	0.179	0.179	0.000	0.000	0.000	0.000
38	F	38	LYS	1	0.867	0.957	2.573	-0.854	0.106	1.140	-0.268	-1.831	0.003
39	F	39	HIS	0	0.049	0.018	4.204	1.141	1.409	-0.001	-0.017	-0.251	0.000
40	F	40	SER	0	-0.040	-0.021	6.579	0.136	0.136	0.000	0.000	0.000	0.000
41	F	41	SER	0	-0.024	-0.026	5.242	-0.281	-0.281	0.000	0.000	0.000	0.000
42	F	42	ILE	0	0.026	0.017	3.096	-0.921	-0.238	1.205	-0.321	-1.567	0.000
43	F	43	LYS	1	0.959	0.986	5.905	-1.768	-1.779	-0.001	-0.007	0.019	0.000
44	F	44	LYS	1	0.944	0.990	9.338	-1.496	-1.496	0.000	0.000	0.000	0.000
45	F	45	GLU	-1	-0.868	-0.939	6.350	0.791	0.791	0.000	0.000	0.000	0.000
46	F	46	MET	0	-0.008	-0.008	8.763	-0.437	-0.437	0.000	0.000	0.000	0.000
47	F	47	LEU	0	-0.030	-0.005	10.961	-0.223	-0.223	0.000	0.000	0.000	0.000
48	F	48	ARG	1	0.903	0.950	9.557	-0.808	-0.808	0.000	0.000	0.000	0.000
49	F	49	ILE	0	-0.007	-0.006	8.519	-0.151	-0.151	0.000	0.000	0.000	0.000
50	F	50	GLU	-1	-0.771	-0.871	13.093	0.094	0.094	0.000	0.000	0.000	0.000
51	F	51	ALA	0	-0.054	-0.033	16.107	-0.054	-0.054	0.000	0.000	0.000	0.000
52	F	52	GLN	0	-0.028	-0.017	13.731	0.005	0.005	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.839	0.921	17.081	-0.149	-0.149	0.000	0.000	0.000	0.000
54	F	54	LYS	1	0.849	0.946	18.665	-0.271	-0.271	0.000	0.000	0.000	0.000
55	F	97	ASP	-1	-0.916	-0.968	14.632	-0.196	-0.196	0.000	0.000	0.000	0.000
56	F	98	THR	0	0.041	0.015	13.459	-0.021	-0.021	0.000	0.000	0.000	0.000
57	F	99	SER	0	0.022	0.001	8.613	-0.127	-0.127	0.000	0.000	0.000	0.000
58	F	100	LEU	0	0.000	-0.006	8.971	-0.035	-0.035	0.000	0.000	0.000	0.000
59	F	101	GLN	0	0.042	0.015	10.608	0.205	0.205	0.000	0.000	0.000	0.000
60	F	102	TYR	0	0.003	0.016	4.192	-0.283	-0.088	-0.001	-0.036	-0.157	0.000
61	F	103	TRP	0	0.044	0.002	2.762	-2.856	-0.794	0.967	-0.826	-2.203	-0.005
62	F	104	GLY	0	0.048	0.026	6.761	0.682	0.682	0.000	0.000	0.000	0.000
63	F	105	ILE	0	0.032	0.033	8.329	0.111	0.111	0.000	0.000	0.000	0.000
64	F	106	LEU	0	-0.046	-0.015	2.109	-0.171	-0.548	3.005	-0.732	-1.897	-0.002
65	F	107	LEU	0	-0.032	-0.023	6.155	0.333	0.333	0.000	0.000	0.000	0.000
66	F	108	ASP	-1	-0.894	-0.948	7.873	0.251	0.251	0.000	0.000	0.000	0.000
67	F	109	PHE	0	-0.027	-0.016	6.478	-0.135	-0.135	0.000	0.000	0.000	0.000
68	F	110	CYS	0	-0.036	-0.028	4.411	-0.374	-0.161	0.004	-0.051	-0.166	0.000
69	F	111	SER	0	-0.018	-0.007	7.128	-0.029	-0.029	0.000	0.000	0.000	0.000
70	F	112	GLY	0	0.073	0.047	10.697	-0.067	-0.067	0.000	0.000	0.000	0.000
71	F	113	ALA	0	-0.015	-0.011	8.340	-0.057	-0.057	0.000	0.000	0.000	0.000
72	F	114	LEU	0	-0.023	-0.011	9.537	-0.041	-0.041	0.000	0.000	0.000	0.000
73	F	115	ASP	-1	-0.893	-0.939	11.799	0.220	0.220	0.000	0.000	0.000	0.000
74	F	116	ALA	0	-0.038	-0.023	13.205	-0.034	-0.034	0.000	0.000	0.000	0.000
75	F	117	ILE	0	-0.014	-0.009	11.562	-0.021	-0.021	0.000	0.000	0.000	0.000
76	F	118	LYS	1	0.941	0.967	14.664	-0.245	-0.245	0.000	0.000	0.000	0.000
77	F	119	SER	0	-0.024	-0.015	17.359	-0.019	-0.019	0.000	0.000	0.000	0.000
78	F	120	ARG	1	0.806	0.891	16.431	-0.075	-0.075	0.000	0.000	0.000	0.000
79	F	121	GLY	0	0.020	0.003	18.911	-0.009	-0.009	0.000	0.000	0.000	0.000
80	F	122	PHE	0	-0.039	-0.020	20.653	-0.005	-0.005	0.000	0.000	0.000	0.000
81	F	123	ALA	0	0.025	0.022	22.417	-0.009	-0.009	0.000	0.000	0.000	0.000
82	F	124	ILE	0	0.011	0.009	20.733	-0.008	-0.008	0.000	0.000	0.000	0.000
83	F	125	LYS	1	0.851	0.923	24.612	-0.076	-0.076	0.000	0.000	0.000	0.000
84	F	126	HIS	0	0.000	-0.014	26.620	-0.005	-0.005	0.000	0.000	0.000	0.000
85	F	127	ILE	0	0.032	0.014	25.471	-0.006	-0.006	0.000	0.000	0.000	0.000
86	F	128	GLN	0	-0.016	-0.010	29.036	-0.007	-0.007	0.000	0.000	0.000	0.000
87	F	129	ASP	-1	-0.846	-0.924	30.940	0.057	0.057	0.000	0.000	0.000	0.000
88	F	130	MET	0	-0.041	-0.024	30.147	-0.005	-0.005	0.000	0.000	0.000	0.000
89	F	131	ARG	1	0.859	0.921	29.546	-0.026	-0.026	0.000	0.000	0.000	0.000
90	F	132	ALA	0	-0.029	-0.016	34.999	-0.002	-0.002	0.000	0.000	0.000	0.000
91	F	133	PHE	0	-0.069	-0.022	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
92	F	134	GLU	-1	-0.925	-0.966	37.759	0.009	0.009	0.000	0.000	0.000	0.000
93	F	135	ALA	0	-0.088	-0.017	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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