FMO DATABASE

FMODB ID: LJ2G9

Calculation Name: 4USG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4USG

Chain ID: A

ChEMBL ID:

UniProt ID: P53999

Base Structure: X-ray

Registration Date: 2023-06-20

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-366511.022572
FMO2-HF: Nuclear repulsion	338892.194057
FMO2-HF: Total energy	-27618.828515
FMO2-MP2: Total energy	-27697.530423

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:62:ALA)

Summations of interaction energy for fragment #1(A:62:ALA)

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.
-5.931	-4.061	10.283	-5.799	-6.354	-0.04

Interaction energy analysis for fragmet #1(A:62:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.016

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	A	64	PHE	0	0.021	0.008	2.627	-1.360	1.089	1.784	-1.766	-2.467	-0.003
4	A	65	GLN	0	-0.025	-0.006	6.292	0.012	0.012	0.000	0.000	0.000	0.000
5	A	66	ILE	0	-0.005	-0.001	9.969	0.116	0.116	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.029	0.010	12.853	0.092	0.092	0.000	0.000	0.000	0.000
7	A	68	LYS	1	0.938	0.973	14.779	0.182	0.182	0.000	0.000	0.000	0.000
8	A	69	MET	0	0.033	0.024	14.906	0.026	0.026	0.000	0.000	0.000	0.000
9	A	70	ARG	1	0.846	0.915	13.537	0.438	0.438	0.000	0.000	0.000	0.000
10	A	71	TYR	0	0.033	0.006	8.095	0.044	0.044	0.000	0.000	0.000	0.000
11	A	72	VAL	0	0.046	0.037	6.532	0.140	0.140	0.000	0.000	0.000	0.000
12	A	73	SER	0	-0.027	-0.019	4.606	-0.451	-0.298	-0.001	-0.060	-0.093	0.000
13	A	74	VAL	0	0.006	-0.002	2.473	0.456	1.855	0.435	-0.572	-1.262	-0.001
14	A	75	ARG	1	0.897	0.938	1.900	-5.027	-7.238	8.066	-3.367	-2.487	-0.036
15	A	76	ASP	-1	-0.780	-0.886	4.322	0.164	0.244	-0.001	-0.034	-0.045	0.000
16	A	77	PHE	0	-0.020	-0.010	7.883	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	78	LYS	1	0.956	0.977	10.485	0.115	0.115	0.000	0.000	0.000	0.000
18	A	79	GLY	0	0.044	0.034	12.552	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	80	LYS	1	0.857	0.921	11.874	0.103	0.103	0.000	0.000	0.000	0.000
20	A	81	VAL	0	0.040	0.030	7.508	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.030	-0.017	7.779	0.084	0.084	0.000	0.000	0.000	0.000
22	A	83	ILE	0	0.009	-0.003	6.833	-0.467	-0.467	0.000	0.000	0.000	0.000
23	A	84	ASP	-1	-0.800	-0.837	7.508	-0.830	-0.830	0.000	0.000	0.000	0.000
24	A	85	ILE	0	0.017	0.014	8.787	-0.340	-0.340	0.000	0.000	0.000	0.000
25	A	86	ARG	1	0.762	0.843	11.307	1.034	1.034	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.785	-0.860	12.706	-0.467	-0.467	0.000	0.000	0.000	0.000
27	A	88	TYR	0	0.003	-0.008	8.008	0.004	0.004	0.000	0.000	0.000	0.000
28	A	89	TYR	0	-0.059	-0.033	14.039	0.055	0.055	0.000	0.000	0.000	0.000
29	A	90	MET	0	0.017	0.002	15.809	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	91	ASP	-1	-0.802	-0.881	18.090	-0.224	-0.224	0.000	0.000	0.000	0.000
31	A	92	PRO	0	-0.019	-0.021	20.377	0.011	0.011	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.916	-0.955	20.641	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	94	GLY	0	-0.036	0.000	20.738	0.019	0.019	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.924	-0.966	14.490	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	96	MET	0	-0.057	-0.021	10.137	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.857	0.911	12.798	0.241	0.241	0.000	0.000	0.000	0.000
37	A	98	PRO	0	0.004	0.008	10.926	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	99	GLY	0	0.063	0.026	12.783	0.106	0.106	0.000	0.000	0.000	0.000
39	A	100	ARG	1	0.953	0.958	15.758	0.230	0.230	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.817	0.900	17.961	0.371	0.371	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.069	0.019	14.732	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	103	ILE	0	-0.030	-0.005	14.236	0.070	0.070	0.000	0.000	0.000	0.000
43	A	104	SER	0	-0.002	-0.028	11.515	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	105	LEU	0	-0.009	0.015	11.905	0.122	0.122	0.000	0.000	0.000	0.000
45	A	106	ASN	0	0.037	0.015	11.542	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	107	PRO	0	0.029	-0.017	11.248	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.833	-0.890	12.926	-0.171	-0.171	0.000	0.000	0.000	0.000
48	A	109	GLN	0	0.000	-0.003	15.528	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	110	TRP	0	0.013	-0.004	9.560	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	111	SER	0	-0.056	-0.059	13.740	0.007	0.007	0.000	0.000	0.000	0.000
51	A	112	GLN	0	0.050	0.015	15.991	0.010	0.010	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.050	-0.004	14.493	0.002	0.002	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.860	0.920	12.418	0.286	0.286	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.875	-0.915	16.681	-0.149	-0.149	0.000	0.000	0.000	0.000
55	A	116	GLN	0	-0.004	-0.001	20.186	0.026	0.026	0.000	0.000	0.000	0.000
56	A	117	ILE	0	-0.035	-0.008	16.089	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	118	SER	0	-0.013	-0.011	20.748	0.007	0.007	0.000	0.000	0.000	0.000
58	A	119	ASP	-1	-0.845	-0.926	24.186	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	120	ILE	0	-0.044	-0.019	20.275	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	ASP	-1	-0.888	-0.955	22.035	-0.207	-0.207	0.000	0.000	0.000	0.000
61	A	122	ASP	-1	-0.823	-0.896	24.649	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	123	ALA	0	0.002	0.002	26.937	0.008	0.008	0.000	0.000	0.000	0.000
63	A	124	VAL	0	-0.029	-0.018	23.963	0.004	0.004	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.788	0.899	26.072	0.141	0.141	0.000	0.000	0.000	0.000
65	A	126	LYS	1	0.781	0.880	29.976	0.115	0.115	0.000	0.000	0.000	0.000
66	A	127	LEU	0	-0.033	0.009	29.435	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:ALA)