FMO DATABASE

FMODB ID: 149VZ

Calculation Name: 3GW2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GW2

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-03-14

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-588717.949803
FMO2-HF: Nuclear repulsion	554377.305004
FMO2-HF: Total energy	-34340.644799
FMO2-MP2: Total energy	-34442.513153

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
1.929	7.853	4.583	-4.394	-6.113	-0.034

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.995 / q_NPA : 1.005

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

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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	9	ALA	0	0.012	0.030	2.022	1.676	4.658	2.435	-2.260	-3.156	-0.002
4	A	10	ALA	0	0.013	-0.009	2.619	-22.918	-19.976	2.148	-2.134	-2.957	-0.032
5	A	11	LEU	0	0.047	0.020	5.625	4.889	4.889	0.000	0.000	0.000	0.000
6	A	12	LEU	0	0.011	-0.008	6.013	3.381	3.381	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.839	-0.923	7.046	-30.929	-30.929	0.000	0.000	0.000	0.000
8	A	14	GLN	0	-0.019	0.003	9.789	1.418	1.418	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.037	0.015	11.087	1.829	1.829	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.020	0.013	12.110	1.631	1.631	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.859	0.932	10.419	25.361	25.361	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.024	0.018	15.566	1.126	1.126	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.052	0.029	16.633	0.950	0.950	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.951	0.963	18.000	15.223	15.223	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.040	-0.012	19.769	0.802	0.802	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.071	0.035	20.562	0.687	0.687	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.017	0.016	22.150	0.534	0.534	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.072	-0.058	24.045	0.495	0.495	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.095	0.052	27.749	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.859	0.921	30.448	8.506	8.506	0.000	0.000	0.000	0.000
21	A	27	ARG	1	0.774	0.869	24.150	11.957	11.957	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.048	0.023	25.880	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	29	GLN	0	0.055	0.031	29.422	0.046	0.046	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.049	-0.030	30.203	0.175	0.175	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.028	-0.008	25.430	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.797	-0.911	29.857	-9.464	-9.464	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.085	-0.032	32.986	0.201	0.201	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.072	-0.038	30.427	0.142	0.142	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.013	0.013	31.164	-0.252	-0.252	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.002	-0.006	30.468	0.209	0.209	0.000	0.000	0.000	0.000
31	A	37	GLY	0	0.027	0.010	33.895	0.322	0.322	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.846	-0.897	32.443	-9.702	-9.702	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.945	0.978	34.368	8.416	8.416	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.042	0.022	34.937	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.014	-0.011	33.363	0.081	0.081	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.811	-0.860	35.976	-7.426	-7.426	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.021	0.017	39.391	0.143	0.143	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.018	0.017	33.054	0.051	0.051	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.012	-0.003	36.867	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.010	-0.012	38.050	0.119	0.119	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.012	-0.006	39.239	0.117	0.117	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.011	-0.007	34.860	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.047	0.043	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.087	-0.033	32.893	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.064	0.032	37.889	0.012	0.012	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.104	0.019	37.336	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	53	THR	0	0.014	0.018	34.508	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.001	-0.005	33.498	-0.251	-0.251	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.064	0.038	32.564	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.003	0.006	31.740	-0.470	-0.470	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.001	-0.002	29.168	-0.417	-0.417	0.000	0.000	0.000	0.000
52	A	58	ASN	0	-0.015	-0.013	27.730	-0.743	-0.743	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.061	0.031	27.191	-0.389	-0.389	0.000	0.000	0.000	0.000
54	A	60	GLN	0	0.025	0.026	25.672	-0.738	-0.738	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.040	-0.001	23.358	-0.703	-0.703	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.042	0.010	22.305	-0.673	-0.673	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.915	0.968	22.297	12.853	12.853	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.066	-0.047	19.494	-0.675	-0.675	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.005	0.000	17.849	-1.060	-1.060	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.032	-0.010	17.948	-0.739	-0.739	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.004	-0.001	19.617	0.184	0.184	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.004	-0.003	22.435	0.586	0.586	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.847	-0.902	23.539	-13.130	-13.130	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.039	-0.037	25.699	0.424	0.424	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.791	0.873	28.278	8.818	8.818	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.889	0.941	31.094	9.640	9.640	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.768	-0.854	34.057	-8.233	-8.233	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.057	0.032	37.646	0.193	0.193	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.009	-0.015	38.648	-0.158	-0.158	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.799	0.878	38.560	7.487	7.487	0.000	0.000	0.000	0.000
71	A	77	GLN	0	-0.002	-0.004	30.351	0.028	0.028	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.035	-0.034	33.485	0.186	0.186	0.000	0.000	0.000	0.000
73	A	79	TYR	0	-0.001	-0.032	27.488	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.861	0.910	27.179	11.528	11.528	0.000	0.000	0.000	0.000
75	A	81	ILE	0	0.033	0.014	25.872	-0.445	-0.445	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.031	-0.017	22.630	0.180	0.180	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.039	0.025	24.078	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.820	-0.901	24.975	-11.339	-11.339	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.838	-0.908	20.475	-14.285	-14.285	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.047	-0.009	20.918	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.010	0.007	22.999	0.233	0.233	0.000	0.000	0.000	0.000
82	A	88	ARG	1	0.833	0.888	22.105	13.192	13.192	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.028	-0.005	19.026	0.026	0.026	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.039	-0.022	22.763	0.017	0.017	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.051	0.020	25.595	0.242	0.242	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.004	0.002	21.886	0.160	0.160	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.030	-0.026	22.926	0.045	0.045	0.000	0.000	0.000	0.000
88	A	94	GLN	0	-0.040	-0.020	24.857	0.373	0.373	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.015	0.004	28.074	0.220	0.220	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.056	-0.032	23.446	0.035	0.035	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.068	-0.034	26.700	0.096	0.096	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.951	-0.960	28.611	-8.630	-8.630	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-1.082	-1.028	29.312	-9.530	-9.530	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)