FMO DATABASE

FMODB ID: 1JZGZ

Calculation Name: 3GW2-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-591710.11283
FMO2-HF: Nuclear repulsion	557199.315269
FMO2-HF: Total energy	-34510.797562
FMO2-MP2: Total energy	-34613.287928

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
2.285	2.984	-0.005	-0.341	-0.353	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.018

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].
3	A	8	LYS	1	1.015	1.014	3.854	1.896	2.595	-0.005	-0.341	-0.353
4	A	9	ALA	0	-0.018	0.015	7.225	0.311	0.311	0.000	0.000	0.000
5	A	10	ALA	0	0.030	-0.002	7.633	-0.122	-0.122	0.000	0.000	0.000
6	A	11	LEU	0	0.082	0.032	10.378	0.070	0.070	0.000	0.000	0.000
7	A	12	LEU	0	0.012	-0.018	11.394	0.032	0.032	0.000	0.000	0.000
8	A	13	ASP	-1	-0.858	-0.920	13.821	-0.315	-0.315	0.000	0.000	0.000
9	A	14	GLN	0	0.025	0.025	15.323	0.031	0.031	0.000	0.000	0.000
10	A	15	VAL	0	0.021	0.018	15.628	0.025	0.025	0.000	0.000	0.000
11	A	16	ALA	0	0.029	0.019	17.788	0.023	0.023	0.000	0.000	0.000
12	A	17	ARG	1	0.859	0.917	17.113	0.187	0.187	0.000	0.000	0.000
13	A	18	VAL	0	0.014	0.016	20.337	0.015	0.015	0.000	0.000	0.000
14	A	19	GLY	0	0.048	0.017	22.029	0.011	0.011	0.000	0.000	0.000
15	A	20	LYS	1	0.949	0.967	23.730	0.109	0.109	0.000	0.000	0.000
16	A	21	ALA	0	-0.038	-0.018	25.420	0.010	0.010	0.000	0.000	0.000
17	A	22	LEU	0	0.052	0.025	25.197	0.008	0.008	0.000	0.000	0.000
18	A	23	ALA	0	-0.015	0.021	27.883	0.005	0.005	0.000	0.000	0.000
19	A	24	ASN	0	-0.048	-0.036	29.727	0.005	0.005	0.000	0.000	0.000
20	A	25	GLY	0	0.103	0.048	33.330	0.002	0.002	0.000	0.000	0.000
21	A	26	ARG	1	0.904	0.950	35.745	0.039	0.039	0.000	0.000	0.000
22	A	27	ARG	1	0.782	0.876	30.004	0.070	0.070	0.000	0.000	0.000
23	A	28	LEU	0	0.031	0.012	30.959	0.002	0.002	0.000	0.000	0.000
24	A	29	GLN	0	0.044	0.032	34.518	0.004	0.004	0.000	0.000	0.000
25	A	30	ILE	0	-0.033	-0.017	35.124	0.003	0.003	0.000	0.000	0.000
26	A	31	LEU	0	-0.034	-0.016	30.225	0.002	0.002	0.000	0.000	0.000
27	A	32	ASP	-1	-0.817	-0.926	34.476	-0.030	-0.030	0.000	0.000	0.000
28	A	33	LEU	0	-0.094	-0.026	37.224	0.003	0.003	0.000	0.000	0.000
29	A	34	LEU	0	-0.089	-0.055	34.406	0.002	0.002	0.000	0.000	0.000
30	A	35	ALA	0	-0.036	0.034	34.681	0.002	0.002	0.000	0.000	0.000
31	A	36	GLN	0	0.041	-0.009	33.194	0.000	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.024	0.006	37.406	0.002	0.002	0.000	0.000	0.000
33	A	38	GLU	-1	-0.863	-0.916	36.994	-0.013	-0.013	0.000	0.000	0.000
34	A	39	ARG	1	0.958	0.986	38.377	0.018	0.018	0.000	0.000	0.000
35	A	40	ALA	0	0.016	0.009	39.437	-0.001	-0.001	0.000	0.000	0.000
36	A	41	VAL	0	0.017	-0.003	38.622	-0.001	-0.001	0.000	0.000	0.000
37	A	42	GLU	-1	-0.838	-0.913	41.041	-0.018	-0.018	0.000	0.000	0.000
38	A	43	ALA	0	0.003	0.007	43.845	0.000	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.029	0.023	37.848	-0.001	-0.001	0.000	0.000	0.000
40	A	45	ALA	0	-0.031	-0.014	41.930	-0.002	-0.002	0.000	0.000	0.000
41	A	46	THR	0	-0.004	-0.007	43.480	0.000	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.031	-0.008	43.676	0.000	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.012	-0.015	40.263	-0.001	-0.001	0.000	0.000	0.000
44	A	49	GLY	0	0.060	0.037	43.598	-0.001	-0.001	0.000	0.000	0.000
45	A	50	MET	0	-0.103	-0.022	38.269	-0.002	-0.002	0.000	0.000	0.000
46	A	51	ASN	0	0.072	0.028	43.655	0.002	0.002	0.000	0.000	0.000
47	A	52	LEU	0	0.093	0.011	43.034	-0.002	-0.002	0.000	0.000	0.000
48	A	53	THR	0	0.022	0.018	40.796	0.000	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.030	-0.007	39.519	-0.002	-0.002	0.000	0.000	0.000
50	A	55	ALA	0	0.064	0.033	38.274	-0.003	-0.003	0.000	0.000	0.000
51	A	56	SER	0	0.013	0.010	37.286	-0.002	-0.002	0.000	0.000	0.000
52	A	57	ALA	0	0.006	0.003	35.241	-0.002	-0.002	0.000	0.000	0.000
53	A	58	ASN	0	-0.005	-0.026	33.638	-0.008	-0.008	0.000	0.000	0.000
54	A	59	LEU	0	0.042	0.019	32.788	-0.003	-0.003	0.000	0.000	0.000
55	A	60	GLN	0	0.001	0.001	31.388	0.000	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.061	-0.020	29.225	-0.005	-0.005	0.000	0.000	0.000
57	A	62	LEU	0	0.031	0.006	27.926	-0.006	-0.006	0.000	0.000	0.000
58	A	63	LYS	1	0.946	0.979	27.402	0.036	0.036	0.000	0.000	0.000
59	A	64	SER	0	-0.062	-0.034	25.135	-0.001	-0.001	0.000	0.000	0.000
60	A	65	GLY	0	-0.012	-0.002	23.194	-0.010	-0.010	0.000	0.000	0.000
61	A	66	GLY	0	-0.045	-0.021	23.085	-0.003	-0.003	0.000	0.000	0.000
62	A	67	LEU	0	0.006	0.006	24.122	0.006	0.006	0.000	0.000	0.000
63	A	68	VAL	0	-0.004	-0.005	26.888	0.006	0.006	0.000	0.000	0.000
64	A	69	GLU	-1	-0.944	-0.969	26.636	-0.022	-0.022	0.000	0.000	0.000
65	A	70	ALA	0	-0.044	-0.036	30.420	0.000	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.785	0.870	33.220	0.011	0.011	0.000	0.000	0.000
67	A	72	ARG	1	0.939	0.963	35.981	0.018	0.018	0.000	0.000	0.000
68	A	73	GLU	-1	-0.840	-0.901	38.970	-0.005	-0.005	0.000	0.000	0.000
69	A	74	GLY	0	0.044	0.027	42.352	0.000	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.018	-0.029	43.964	-0.001	-0.001	0.000	0.000	0.000
71	A	76	ARG	1	0.833	0.930	43.464	0.013	0.013	0.000	0.000	0.000
72	A	77	GLN	0	0.006	-0.012	35.648	0.000	0.000	0.000	0.000	0.000
73	A	78	TYR	0	0.013	0.009	38.482	-0.001	-0.001	0.000	0.000	0.000
74	A	79	TYR	0	0.018	-0.004	32.474	0.001	0.001	0.000	0.000	0.000
75	A	80	ARG	1	0.996	0.988	32.118	0.014	0.014	0.000	0.000	0.000
76	A	81	ILE	0	0.026	0.026	29.904	-0.003	-0.003	0.000	0.000	0.000
77	A	82	ALA	0	-0.021	-0.007	26.575	0.004	0.004	0.000	0.000	0.000
78	A	83	GLY	0	0.031	0.016	27.133	0.005	0.005	0.000	0.000	0.000
79	A	84	GLU	-1	-0.870	-0.940	27.713	-0.012	-0.012	0.000	0.000	0.000
80	A	85	ASP	-1	-0.873	-0.902	22.286	-0.013	-0.013	0.000	0.000	0.000
81	A	86	VAL	0	-0.045	-0.018	24.908	-0.008	-0.008	0.000	0.000	0.000
82	A	87	ALA	0	0.024	0.015	26.521	-0.004	-0.004	0.000	0.000	0.000
83	A	88	ARG	1	0.905	0.911	22.846	0.013	0.013	0.000	0.000	0.000
84	A	89	LEU	0	-0.045	-0.012	22.837	-0.004	-0.004	0.000	0.000	0.000
85	A	90	PHE	0	0.002	-0.017	26.022	-0.005	-0.005	0.000	0.000	0.000
86	A	91	ALA	0	0.046	0.032	29.279	0.000	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.005	-0.005	24.394	-0.001	-0.001	0.000	0.000	0.000
88	A	93	VAL	0	-0.040	-0.025	26.721	-0.004	-0.004	0.000	0.000	0.000
89	A	94	GLN	0	-0.019	-0.012	28.328	-0.001	-0.001	0.000	0.000	0.000
90	A	95	VAL	0	0.013	0.022	30.242	0.001	0.001	0.000	0.000	0.000
91	A	96	VAL	0	-0.063	-0.044	26.058	-0.001	-0.001	0.000	0.000	0.000
92	A	97	ALA	0	-0.072	-0.039	29.465	-0.001	-0.001	0.000	0.000	0.000
93	A	98	ASP	-1	-0.959	-0.968	31.888	-0.036	-0.036	0.000	0.000	0.000
94	A	99	GLU	-1	-0.993	-0.979	31.911	-0.058	-0.058	0.000	0.000	0.000
95	A	100	NME	0	-0.072	-0.030	32.497	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )