FMO DATABASE

FMODB ID: YYR72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-588055.455016
FMO2-HF: Nuclear repulsion	553715.585781
FMO2-HF: Total energy	-34339.869235
FMO2-MP2: Total energy	-34441.825901

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.
8.225	14.401	2.359	-3.825	-4.71	-0.021

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 : 1.003 / q_NPA : 1.004

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	-0.020	0.013	2.499	0.460	4.452	0.648	-2.038	-2.602	0.002
4	A	10	ALA	0	0.029	-0.002	2.469	-16.673	-14.489	1.711	-1.787	-2.108	-0.023
5	A	11	LEU	0	0.084	0.032	5.319	4.389	4.389	0.000	0.000	0.000	0.000
6	A	12	LEU	0	0.012	-0.018	6.565	2.810	2.810	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.858	-0.920	8.110	-27.350	-27.350	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.024	0.025	9.882	1.558	1.558	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.022	0.018	11.080	1.631	1.631	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.028	0.018	12.336	1.595	1.595	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.857	0.916	11.096	23.909	23.909	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.016	0.017	15.584	1.033	1.033	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.049	0.017	16.818	0.928	0.928	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.950	0.967	18.240	14.711	14.711	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.040	-0.019	20.017	0.794	0.794	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.056	0.027	20.579	0.668	0.668	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.020	0.019	22.512	0.496	0.496	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.048	-0.036	24.384	0.510	0.510	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.104	0.049	27.936	0.000	0.000	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.906	0.951	30.648	8.435	8.435	0.000	0.000	0.000	0.000
21	A	27	ARG	1	0.784	0.877	24.495	11.752	11.752	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.030	0.011	26.031	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	29	GLN	0	0.042	0.032	29.607	0.161	0.161	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.029	-0.015	30.386	0.125	0.125	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.036	-0.017	25.515	0.012	0.012	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.818	-0.926	29.961	-9.178	-9.178	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.095	-0.027	32.970	0.203	0.203	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.090	-0.055	29.939	0.110	0.110	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.036	0.034	30.778	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.044	-0.006	29.771	0.072	0.072	0.000	0.000	0.000	0.000
31	A	37	GLY	0	0.024	0.004	33.696	0.308	0.308	0.000	0.000	0.000	0.000
32	A	38	GLU	-1	-0.863	-0.915	33.218	-9.200	-9.200	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.956	0.986	34.370	8.222	8.222	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.020	0.010	35.064	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.017	-0.003	33.804	0.058	0.058	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.840	-0.914	36.244	-7.266	-7.266	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.004	0.007	39.301	0.121	0.121	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.028	0.023	33.146	0.074	0.074	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.029	-0.014	37.107	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.005	-0.008	38.385	0.120	0.120	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.031	-0.007	38.899	0.119	0.119	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.010	-0.014	35.266	0.014	0.014	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.058	0.036	38.543	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.105	-0.023	33.012	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.070	0.028	38.033	0.045	0.045	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.096	0.012	37.639	-0.253	-0.253	0.000	0.000	0.000	0.000
47	A	53	THR	0	0.022	0.017	34.910	-0.228	-0.228	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.035	-0.009	33.867	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.067	0.034	32.813	-0.308	-0.308	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.014	0.010	32.035	-0.451	-0.451	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.002	0.002	29.569	-0.400	-0.400	0.000	0.000	0.000	0.000
52	A	58	ASN	0	-0.004	-0.025	28.128	-0.723	-0.723	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.044	0.020	27.509	-0.379	-0.379	0.000	0.000	0.000	0.000
54	A	60	GLN	0	0.000	0.000	25.984	-0.598	-0.598	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.062	-0.020	23.766	-0.654	-0.654	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.035	0.008	22.611	-0.614	-0.614	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.943	0.979	22.483	12.375	12.375	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.063	-0.035	19.583	-0.625	-0.625	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.006	0.000	18.027	-0.985	-0.985	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.049	-0.023	18.456	-0.434	-0.434	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.006	0.007	19.585	0.180	0.180	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.003	-0.005	22.431	0.566	0.566	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.945	-0.969	22.902	-13.645	-13.645	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.043	-0.036	26.321	0.443	0.443	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.784	0.870	28.907	8.650	8.650	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.941	0.963	31.443	9.665	9.665	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.841	-0.902	34.362	-8.062	-8.062	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.044	0.027	37.912	0.179	0.179	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.018	-0.030	39.102	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.833	0.930	38.765	7.401	7.401	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.005	-0.012	30.629	0.003	0.003	0.000	0.000	0.000	0.000
72	A	78	TYR	0	0.009	0.008	34.112	0.190	0.190	0.000	0.000	0.000	0.000
73	A	79	TYR	0	0.025	-0.001	27.724	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.988	0.986	28.467	11.169	11.169	0.000	0.000	0.000	0.000
75	A	81	ILE	0	0.026	0.026	26.113	-0.447	-0.447	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.015	-0.007	22.747	0.182	0.182	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.031	0.016	24.126	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.873	-0.940	24.949	-10.710	-10.710	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.872	-0.902	20.091	-14.177	-14.177	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.047	-0.019	21.026	-0.141	-0.141	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.023	0.014	22.974	0.200	0.200	0.000	0.000	0.000	0.000
82	A	88	ARG	1	0.906	0.912	21.290	13.146	13.146	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.046	-0.012	19.425	0.039	0.039	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.003	-0.016	22.829	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.046	0.031	25.629	0.281	0.281	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.004	-0.006	22.071	0.161	0.161	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.040	-0.025	23.040	0.004	0.004	0.000	0.000	0.000	0.000
88	A	94	GLN	0	-0.021	-0.014	24.964	0.425	0.425	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.009	0.020	27.816	0.242	0.242	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.059	-0.038	23.318	0.057	0.057	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.079	-0.045	26.638	0.079	0.079	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.960	-0.965	28.553	-8.563	-8.563	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-1.047	-1.005	28.811	-9.414	-9.414	0.000	0.000	0.000	0.000

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