FMO DATABASE

FMODB ID: QYYGY

Calculation Name: 4ZWS-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: G

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	OptAll
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	-666560.52781
FMO2-HF: Nuclear repulsion	627129.774291
FMO2-HF: Total energy	-39430.753518
FMO2-MP2: Total energy	-39544.242076

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-14.588	-5.324	8.357	-4.398	-13.221	-0.005

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

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 : 0.001

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	G	3	LEU	0	0.024	0.005	3.749	0.261	2.299	-0.003	-1.026	-1.009	0.003
4	G	4	GLU	-1	-0.832	-0.930	5.759	-1.194	-1.194	0.000	0.000	0.000	0.000
5	G	5	ASP	-1	-0.804	-0.860	4.015	-1.906	-1.683	0.000	-0.040	-0.182	0.000
6	G	6	LEU	0	-0.055	-0.026	2.608	0.140	0.761	1.941	-0.475	-2.087	0.000
7	G	7	GLN	0	0.031	0.009	5.737	0.080	0.080	0.000	0.000	0.000	0.000
8	G	8	GLU	-1	-0.825	-0.897	8.993	0.213	0.213	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.833	-0.903	6.708	3.357	3.357	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.020	0.007	9.389	-0.086	-0.086	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.830	0.903	11.213	-0.267	-0.267	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.896	0.960	11.587	-0.565	-0.565	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.768	-0.860	11.602	1.254	1.254	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.014	-0.024	14.609	-0.054	-0.054	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.013	0.016	16.976	-0.069	-0.069	0.000	0.000	0.000	0.000
16	G	16	ILE	0	0.015	0.008	19.840	0.035	0.035	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.773	-0.849	22.721	0.200	0.200	0.000	0.000	0.000	0.000
18	G	18	SER	0	0.021	-0.005	25.018	-0.005	-0.005	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.066	-0.045	28.282	-0.011	-0.011	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.881	0.924	24.095	-0.279	-0.279	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.023	0.018	26.086	0.019	0.019	0.000	0.000	0.000	0.000
22	G	22	GLN	0	0.009	0.000	26.162	0.016	0.016	0.000	0.000	0.000	0.000
23	G	23	TYR	0	0.006	0.008	19.724	0.003	0.003	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.782	-0.888	20.979	0.443	0.443	0.000	0.000	0.000	0.000
25	G	25	ALA	0	0.000	0.004	21.248	0.039	0.039	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.001	0.001	21.741	0.022	0.022	0.000	0.000	0.000	0.000
27	G	27	ASN	0	-0.026	-0.018	18.021	0.062	0.062	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.025	0.009	17.065	0.086	0.086	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.009	0.005	16.178	0.068	0.068	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.016	0.014	14.296	0.062	0.062	0.000	0.000	0.000	0.000
31	G	31	LEU	0	0.001	0.002	12.518	0.133	0.133	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.004	0.006	11.242	0.207	0.207	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.020	-0.005	10.943	0.106	0.106	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.774	0.866	7.875	-1.614	-1.614	0.000	0.000	0.000	0.000
35	G	35	TRP	0	0.012	-0.029	5.860	0.712	0.843	-0.001	-0.006	-0.124	0.000
36	G	36	LEU	0	0.001	0.016	6.568	0.113	0.113	0.000	0.000	0.000	0.000
37	G	37	ASN	0	0.007	-0.008	6.624	-0.190	-0.190	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.821	0.917	2.388	-8.299	-7.122	2.363	-0.823	-2.716	0.005
39	G	39	HIS	0	0.075	0.039	3.163	-1.302	-0.753	0.061	-0.065	-0.545	-0.006
40	G	40	SER	0	-0.024	-0.013	5.738	-0.270	-0.270	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.025	-0.031	3.072	-0.385	-0.071	0.058	-0.070	-0.302	0.000
42	G	42	ILE	0	0.005	0.001	2.585	-1.455	-0.930	2.056	-0.432	-2.149	-0.001
43	G	43	LYS	1	0.890	0.945	4.731	-0.728	-0.698	-0.001	-0.007	-0.022	0.000
44	G	44	LYS	1	0.954	0.984	7.806	-0.359	-0.359	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.754	-0.838	6.087	-0.447	-0.447	0.000	0.000	0.000	0.000
46	G	46	MET	0	-0.023	-0.013	8.040	-0.138	-0.138	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.006	0.007	10.054	-0.027	-0.027	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.823	0.873	9.889	0.308	0.308	0.000	0.000	0.000	0.000
49	G	49	ILE	0	-0.012	-0.005	8.824	-0.018	-0.018	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.786	-0.875	13.262	-0.218	-0.218	0.000	0.000	0.000	0.000
51	G	51	ALA	0	0.001	-0.002	15.705	0.014	0.014	0.000	0.000	0.000	0.000
52	G	52	GLN	0	0.018	0.009	15.989	0.025	0.025	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.796	0.865	15.482	0.276	0.276	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.836	0.909	18.845	0.134	0.134	0.000	0.000	0.000	0.000
55	G	55	VAL	0	-0.020	0.015	21.212	0.019	0.019	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.036	-0.004	21.235	0.009	0.009	0.000	0.000	0.000	0.000
57	G	98	THR	0	-0.003	-0.006	3.986	0.228	0.323	-0.001	-0.014	-0.080	0.000
58	G	99	SER	0	0.019	0.010	7.070	0.435	0.435	0.000	0.000	0.000	0.000
59	G	100	LEU	0	0.053	0.015	8.674	-0.193	-0.193	0.000	0.000	0.000	0.000
60	G	101	GLN	0	0.027	0.013	10.575	0.014	0.014	0.000	0.000	0.000	0.000
61	G	102	TYR	0	0.030	0.023	4.733	-0.127	0.032	-0.001	-0.031	-0.127	0.000
62	G	103	TRP	0	0.047	0.007	2.602	-3.669	-1.499	0.780	-0.887	-2.063	-0.005
63	G	104	GLY	0	0.053	0.026	7.007	0.584	0.584	0.000	0.000	0.000	0.000
64	G	105	ILE	0	0.014	0.011	8.480	0.238	0.238	0.000	0.000	0.000	0.000
65	G	106	LEU	0	-0.023	-0.005	2.354	-0.830	0.124	1.095	-0.449	-1.600	-0.001
66	G	107	LEU	0	-0.024	-0.005	5.623	1.144	1.144	0.000	0.000	0.000	0.000
67	G	108	ASP	-1	-0.871	-0.938	7.788	0.468	0.468	0.000	0.000	0.000	0.000
68	G	109	PHE	0	-0.025	-0.007	7.431	-0.080	-0.080	0.000	0.000	0.000	0.000
69	G	110	CYS	0	-0.035	-0.027	5.194	0.344	0.622	0.010	-0.073	-0.215	0.000
70	G	111	SER	0	-0.032	-0.022	7.877	-0.157	-0.157	0.000	0.000	0.000	0.000
71	G	112	GLY	0	0.050	0.028	11.123	-0.083	-0.083	0.000	0.000	0.000	0.000
72	G	113	ALA	0	-0.017	-0.006	9.439	-0.097	-0.097	0.000	0.000	0.000	0.000
73	G	114	LEU	0	-0.018	-0.007	9.693	-0.106	-0.106	0.000	0.000	0.000	0.000
74	G	115	ASP	-1	-0.817	-0.907	12.373	0.366	0.366	0.000	0.000	0.000	0.000
75	G	116	ALA	0	-0.019	0.003	14.238	-0.075	-0.075	0.000	0.000	0.000	0.000
76	G	117	ILE	0	-0.005	-0.008	12.890	-0.071	-0.071	0.000	0.000	0.000	0.000
77	G	118	LYS	1	0.865	0.929	15.818	-0.469	-0.469	0.000	0.000	0.000	0.000
78	G	119	SER	0	-0.024	-0.010	17.950	-0.059	-0.059	0.000	0.000	0.000	0.000
79	G	120	ARG	1	0.801	0.881	17.691	-0.534	-0.534	0.000	0.000	0.000	0.000
80	G	121	GLY	0	0.029	0.019	20.073	-0.029	-0.029	0.000	0.000	0.000	0.000
81	G	122	PHE	0	-0.017	-0.009	21.780	-0.032	-0.032	0.000	0.000	0.000	0.000
82	G	123	ALA	0	0.012	0.017	23.284	-0.026	-0.026	0.000	0.000	0.000	0.000
83	G	124	ILE	0	-0.015	-0.016	21.523	-0.024	-0.024	0.000	0.000	0.000	0.000
84	G	125	LYS	1	0.823	0.902	25.484	-0.204	-0.204	0.000	0.000	0.000	0.000
85	G	126	HIS	0	-0.011	-0.034	27.954	-0.012	-0.012	0.000	0.000	0.000	0.000
86	G	127	ILE	0	0.011	0.018	26.463	-0.016	-0.016	0.000	0.000	0.000	0.000
87	G	128	GLN	0	-0.008	-0.009	30.228	-0.008	-0.008	0.000	0.000	0.000	0.000
88	G	129	ASP	-1	-0.785	-0.878	31.766	0.167	0.167	0.000	0.000	0.000	0.000
89	G	130	MET	0	-0.001	0.013	33.394	-0.014	-0.014	0.000	0.000	0.000	0.000
90	G	131	ARG	1	0.911	0.952	31.021	-0.184	-0.184	0.000	0.000	0.000	0.000
91	G	132	ALA	0	-0.040	-0.013	36.339	-0.008	-0.008	0.000	0.000	0.000	0.000
92	G	133	PHE	0	-0.011	-0.004	38.007	-0.008	-0.008	0.000	0.000	0.000	0.000
93	G	134	GLU	-1	-0.909	-0.965	37.116	0.114	0.114	0.000	0.000	0.000	0.000
94	G	135	ALA	0	-0.034	-0.006	40.517	-0.006	-0.006	0.000	0.000	0.000	0.000
95	G	136	GLY	0	0.011	0.021	42.406	-0.006	-0.006	0.000	0.000	0.000	0.000
96	G	137	LYS	1	0.814	0.895	40.220	-0.093	-0.093	0.000	0.000	0.000	0.000

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