FMO DATABASE

FMODB ID: R99G8

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	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	-663978.885826
FMO2-HF: Nuclear repulsion	624548.274105
FMO2-HF: Total energy	-39430.611721
FMO2-MP2: Total energy	-39544.128136

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.
-13.132	-3.388	5.76	-4.169	-11.339	-0.003

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 : -0.005 / 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	G	3	LEU	0	0.043	0.017	3.786	-0.154	2.244	-0.019	-1.156	-1.224	0.005
4	G	4	GLU	-1	-0.854	-0.939	5.573	-0.932	-0.932	0.000	0.000	0.000	0.000
5	G	5	ASP	-1	-0.837	-0.886	4.646	-1.426	-1.305	-0.001	-0.010	-0.110	0.000
6	G	6	LEU	0	-0.043	-0.020	2.957	-0.483	0.556	1.352	-0.396	-1.995	0.002
7	G	7	GLN	0	0.031	0.009	6.015	-0.037	-0.037	0.000	0.000	0.000	0.000
8	G	8	GLU	-1	-0.825	-0.892	9.265	0.156	0.156	0.000	0.000	0.000	0.000
9	G	9	GLU	-1	-0.849	-0.919	7.350	2.424	2.424	0.000	0.000	0.000	0.000
10	G	10	LEU	0	0.043	0.021	9.842	-0.078	-0.078	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.819	0.903	11.651	-0.235	-0.235	0.000	0.000	0.000	0.000
12	G	12	LYS	1	0.911	0.956	11.462	-0.466	-0.466	0.000	0.000	0.000	0.000
13	G	13	ASP	-1	-0.778	-0.866	11.984	0.984	0.984	0.000	0.000	0.000	0.000
14	G	14	VAL	0	-0.030	-0.028	15.097	-0.045	-0.045	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.005	0.016	17.397	-0.056	-0.056	0.000	0.000	0.000	0.000
16	G	16	ILE	0	0.004	0.015	20.206	0.021	0.021	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.769	-0.844	23.140	0.160	0.160	0.000	0.000	0.000	0.000
18	G	18	SER	0	0.016	-0.014	25.441	-0.003	-0.003	0.000	0.000	0.000	0.000
19	G	19	THR	0	-0.067	-0.048	28.754	-0.008	-0.008	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.860	0.920	24.212	-0.227	-0.227	0.000	0.000	0.000	0.000
21	G	21	LEU	0	0.040	0.016	26.560	0.016	0.016	0.000	0.000	0.000	0.000
22	G	22	GLN	0	0.022	0.004	26.652	0.015	0.015	0.000	0.000	0.000	0.000
23	G	23	TYR	0	0.009	0.009	19.880	0.007	0.007	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.780	-0.870	21.327	0.353	0.353	0.000	0.000	0.000	0.000
25	G	25	ALA	0	-0.024	-0.011	21.694	0.030	0.030	0.000	0.000	0.000	0.000
26	G	26	ALA	0	-0.013	-0.001	22.516	0.015	0.015	0.000	0.000	0.000	0.000
27	G	27	ASN	0	0.005	-0.008	17.474	0.025	0.025	0.000	0.000	0.000	0.000
28	G	28	ASN	0	0.025	0.021	17.492	0.070	0.070	0.000	0.000	0.000	0.000
29	G	29	VAL	0	0.022	0.004	16.488	0.058	0.058	0.000	0.000	0.000	0.000
30	G	30	MET	0	0.017	0.010	14.849	0.044	0.044	0.000	0.000	0.000	0.000
31	G	31	LEU	0	-0.005	-0.005	13.016	0.089	0.089	0.000	0.000	0.000	0.000
32	G	32	TYR	0	0.006	0.006	11.611	0.160	0.160	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.010	0.003	11.184	0.086	0.086	0.000	0.000	0.000	0.000
34	G	34	LYS	1	0.786	0.880	8.201	-1.191	-1.191	0.000	0.000	0.000	0.000
35	G	35	TRP	0	0.012	-0.031	6.170	0.566	0.566	0.000	0.000	0.000	0.000
36	G	36	LEU	0	-0.004	0.010	6.861	0.104	0.104	0.000	0.000	0.000	0.000
37	G	37	ASN	0	0.007	-0.007	6.889	-0.137	-0.137	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.810	0.920	2.734	-5.609	-4.360	0.352	-0.346	-1.256	0.002
39	G	39	HIS	0	0.078	0.037	3.157	-1.816	-0.766	0.077	-0.537	-0.589	-0.006
40	G	40	SER	0	-0.024	-0.011	5.750	-0.158	-0.158	0.000	0.000	0.000	0.000
41	G	41	SER	0	-0.033	-0.036	3.273	-0.262	-0.019	0.023	-0.050	-0.217	0.000
42	G	42	ILE	0	0.008	0.003	2.603	-1.273	-0.710	2.001	-0.458	-2.107	-0.001
43	G	43	LYS	1	0.904	0.955	4.858	-0.716	-0.695	-0.001	-0.004	-0.016	0.000
44	G	44	LYS	1	0.961	0.992	8.001	-0.333	-0.333	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.750	-0.834	5.988	-0.209	-0.209	0.000	0.000	0.000	0.000
46	G	46	MET	0	-0.019	-0.014	7.923	-0.113	-0.113	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.017	0.001	9.946	-0.052	-0.052	0.000	0.000	0.000	0.000
48	G	48	ARG	1	0.805	0.861	9.914	0.128	0.128	0.000	0.000	0.000	0.000
49	G	49	ILE	0	-0.004	-0.004	9.025	-0.030	-0.030	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.780	-0.864	13.301	-0.131	-0.131	0.000	0.000	0.000	0.000
51	G	51	ALA	0	-0.008	-0.009	15.562	0.000	0.000	0.000	0.000	0.000	0.000
52	G	52	GLN	0	0.018	0.009	16.086	0.017	0.017	0.000	0.000	0.000	0.000
53	G	53	LYS	1	0.815	0.883	15.432	0.167	0.167	0.000	0.000	0.000	0.000
54	G	54	LYS	1	0.807	0.889	18.878	0.056	0.056	0.000	0.000	0.000	0.000
55	G	55	VAL	0	-0.014	0.017	21.359	0.014	0.014	0.000	0.000	0.000	0.000
56	G	56	ALA	0	-0.024	0.002	21.765	0.007	0.007	0.000	0.000	0.000	0.000
57	G	98	THR	0	-0.012	-0.010	3.838	0.111	0.194	-0.001	-0.010	-0.073	0.000
58	G	99	SER	0	0.021	0.009	7.059	0.423	0.423	0.000	0.000	0.000	0.000
59	G	100	LEU	0	0.057	0.017	9.026	-0.101	-0.101	0.000	0.000	0.000	0.000
60	G	101	GLN	0	0.020	0.003	10.643	0.053	0.053	0.000	0.000	0.000	0.000
61	G	102	TYR	0	0.046	0.022	4.423	-0.131	0.037	-0.001	-0.025	-0.142	0.000
62	G	103	TRP	0	0.059	0.011	2.633	-2.911	-1.004	0.418	-0.596	-1.729	-0.003
63	G	104	GLY	0	0.046	0.031	6.883	0.587	0.587	0.000	0.000	0.000	0.000
64	G	105	ILE	0	0.012	0.020	8.219	0.181	0.181	0.000	0.000	0.000	0.000
65	G	106	LEU	0	-0.020	-0.008	2.239	-0.731	-0.020	1.558	-0.540	-1.730	-0.002
66	G	107	LEU	0	-0.033	-0.021	5.877	0.782	0.782	0.000	0.000	0.000	0.000
67	G	108	ASP	-1	-0.889	-0.945	7.923	0.454	0.454	0.000	0.000	0.000	0.000
68	G	109	PHE	0	-0.032	-0.011	7.261	-0.091	-0.091	0.000	0.000	0.000	0.000
69	G	110	CYS	0	-0.032	-0.030	5.451	0.119	0.310	0.002	-0.041	-0.151	0.000
70	G	111	SER	0	-0.008	-0.002	8.135	-0.174	-0.174	0.000	0.000	0.000	0.000
71	G	112	GLY	0	0.075	0.047	11.342	-0.089	-0.089	0.000	0.000	0.000	0.000
72	G	113	ALA	0	-0.026	-0.009	9.628	-0.095	-0.095	0.000	0.000	0.000	0.000
73	G	114	LEU	0	-0.027	-0.021	9.699	-0.114	-0.114	0.000	0.000	0.000	0.000
74	G	115	ASP	-1	-0.909	-0.951	12.529	0.358	0.358	0.000	0.000	0.000	0.000
75	G	116	ALA	0	-0.028	-0.019	14.641	-0.075	-0.075	0.000	0.000	0.000	0.000
76	G	117	ILE	0	-0.020	-0.014	12.939	-0.064	-0.064	0.000	0.000	0.000	0.000
77	G	118	LYS	1	0.960	0.981	15.966	-0.397	-0.397	0.000	0.000	0.000	0.000
78	G	119	SER	0	-0.016	-0.007	18.247	-0.052	-0.052	0.000	0.000	0.000	0.000
79	G	120	ARG	1	0.818	0.880	18.075	-0.435	-0.435	0.000	0.000	0.000	0.000
80	G	121	GLY	0	0.020	0.019	20.406	-0.025	-0.025	0.000	0.000	0.000	0.000
81	G	122	PHE	0	-0.028	-0.015	22.109	-0.028	-0.028	0.000	0.000	0.000	0.000
82	G	123	ALA	0	0.018	0.017	23.512	-0.022	-0.022	0.000	0.000	0.000	0.000
83	G	124	ILE	0	-0.012	-0.017	21.867	-0.021	-0.021	0.000	0.000	0.000	0.000
84	G	125	LYS	1	0.821	0.908	25.788	-0.172	-0.172	0.000	0.000	0.000	0.000
85	G	126	HIS	0	0.013	-0.014	28.133	-0.010	-0.010	0.000	0.000	0.000	0.000
86	G	127	ILE	0	0.009	0.022	26.929	-0.014	-0.014	0.000	0.000	0.000	0.000
87	G	128	GLN	0	-0.019	-0.018	30.513	-0.008	-0.008	0.000	0.000	0.000	0.000
88	G	129	ASP	-1	-0.805	-0.899	32.156	0.141	0.141	0.000	0.000	0.000	0.000
89	G	130	MET	0	0.021	0.022	33.727	-0.011	-0.011	0.000	0.000	0.000	0.000
90	G	131	ARG	1	0.911	0.959	31.347	-0.152	-0.152	0.000	0.000	0.000	0.000
91	G	132	ALA	0	-0.032	-0.019	36.707	-0.007	-0.007	0.000	0.000	0.000	0.000
92	G	133	PHE	0	-0.012	-0.010	38.178	-0.007	-0.007	0.000	0.000	0.000	0.000
93	G	134	GLU	-1	-0.931	-0.971	38.173	0.092	0.092	0.000	0.000	0.000	0.000
94	G	135	ALA	0	-0.073	-0.017	41.070	-0.005	-0.005	0.000	0.000	0.000	0.000
95	G	136	GLY	0	0.032	0.032	42.838	-0.005	-0.005	0.000	0.000	0.000	0.000
96	G	137	LYS	1	0.822	0.900	40.655	-0.078	-0.078	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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