FMO DATABASE

FMODB ID: 6635Z

Calculation Name: 4USG-A-Xray323

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: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-365272.832281
FMO2-HF: Nuclear repulsion	337654.726752
FMO2-HF: Total energy	-27618.105529
FMO2-MP2: Total energy	-27696.764892

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.
4.818	12.664	4.013	-5.521	-6.338	-0.065

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 : 1 / q_Mulliken : 0.817 / q_NPA : 0.908

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	0.040	0.018	2.551	-0.457	1.786	1.922	-1.700	-2.465	-0.015
4	A	65	GLN	0	-0.008	0.006	6.299	1.687	1.687	0.000	0.000	0.000	0.000
5	A	66	ILE	0	0.010	0.000	9.916	1.300	1.300	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.021	0.007	12.744	2.013	2.013	0.000	0.000	0.000	0.000
7	A	68	LYS	1	0.960	0.976	14.427	13.565	13.565	0.000	0.000	0.000	0.000
8	A	69	MET	0	0.008	0.008	14.736	-0.312	-0.312	0.000	0.000	0.000	0.000
9	A	70	ARG	1	0.880	0.943	13.175	17.661	17.661	0.000	0.000	0.000	0.000
10	A	71	TYR	0	0.036	0.020	7.724	-0.911	-0.911	0.000	0.000	0.000	0.000
11	A	72	VAL	0	0.049	0.036	6.677	1.611	1.611	0.000	0.000	0.000	0.000
12	A	73	SER	0	-0.028	-0.023	4.184	-6.363	-6.167	0.000	-0.075	-0.121	0.000
13	A	74	VAL	0	0.023	0.013	2.376	7.319	8.653	0.604	-0.596	-1.342	-0.004
14	A	75	ARG	1	0.900	0.942	2.245	5.245	9.263	1.487	-3.137	-2.368	-0.046
15	A	76	ASP	-1	-0.823	-0.903	4.730	-21.935	-21.880	0.000	-0.013	-0.042	0.000
16	A	77	PHE	0	-0.036	-0.039	8.195	-0.290	-0.290	0.000	0.000	0.000	0.000
17	A	78	LYS	1	0.926	0.953	10.494	21.101	21.101	0.000	0.000	0.000	0.000
18	A	79	GLY	0	0.070	0.050	12.707	1.561	1.561	0.000	0.000	0.000	0.000
19	A	80	LYS	1	0.936	0.973	12.474	19.176	19.176	0.000	0.000	0.000	0.000
20	A	81	VAL	0	0.037	0.024	7.925	-2.044	-2.044	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.033	-0.021	8.095	2.960	2.960	0.000	0.000	0.000	0.000
22	A	83	ILE	0	-0.008	-0.005	7.098	-6.415	-6.415	0.000	0.000	0.000	0.000
23	A	84	ASP	-1	-0.784	-0.808	7.570	-24.487	-24.487	0.000	0.000	0.000	0.000
24	A	85	ILE	0	0.024	0.021	8.814	-3.110	-3.110	0.000	0.000	0.000	0.000
25	A	86	ARG	1	0.803	0.872	11.104	26.196	26.196	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.898	-0.948	12.541	-17.745	-17.745	0.000	0.000	0.000	0.000
27	A	88	TYR	0	-0.029	-0.024	8.193	-1.170	-1.170	0.000	0.000	0.000	0.000
28	A	89	TYR	0	-0.039	-0.022	14.015	1.341	1.341	0.000	0.000	0.000	0.000
29	A	90	MET	0	-0.002	-0.009	15.837	-0.850	-0.850	0.000	0.000	0.000	0.000
30	A	91	ASP	-1	-0.823	-0.918	18.088	-15.914	-15.914	0.000	0.000	0.000	0.000
31	A	92	PRO	0	-0.009	-0.023	19.833	0.150	0.150	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.928	-0.956	20.381	-13.463	-13.463	0.000	0.000	0.000	0.000
33	A	94	GLY	0	-0.057	-0.008	20.041	0.032	0.032	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.943	-0.967	14.878	-20.750	-20.750	0.000	0.000	0.000	0.000
35	A	96	MET	0	-0.041	-0.020	9.525	0.421	0.421	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.921	0.964	12.880	17.690	17.690	0.000	0.000	0.000	0.000
37	A	98	PRO	0	-0.015	0.001	11.013	0.165	0.165	0.000	0.000	0.000	0.000
38	A	99	GLY	0	0.062	0.024	12.825	1.659	1.659	0.000	0.000	0.000	0.000
39	A	100	ARG	1	0.962	0.966	15.816	13.076	13.076	0.000	0.000	0.000	0.000
40	A	101	LYS	1	0.924	0.968	17.976	14.917	14.917	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.074	0.019	14.617	-1.100	-1.100	0.000	0.000	0.000	0.000
42	A	103	ILE	0	-0.033	-0.001	13.971	1.275	1.275	0.000	0.000	0.000	0.000
43	A	104	SER	0	-0.050	-0.077	11.445	-2.170	-2.170	0.000	0.000	0.000	0.000
44	A	105	LEU	0	0.009	0.018	12.054	1.580	1.580	0.000	0.000	0.000	0.000
45	A	106	ASN	0	0.021	0.013	11.909	-2.224	-2.224	0.000	0.000	0.000	0.000
46	A	107	PRO	0	0.032	-0.021	11.364	0.172	0.172	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.863	-0.918	13.148	-15.385	-15.385	0.000	0.000	0.000	0.000
48	A	109	GLN	0	0.031	0.007	15.750	-0.378	-0.378	0.000	0.000	0.000	0.000
49	A	110	TRP	0	-0.008	-0.009	10.126	0.051	0.051	0.000	0.000	0.000	0.000
50	A	111	SER	0	-0.022	-0.020	13.898	0.063	0.063	0.000	0.000	0.000	0.000
51	A	112	GLN	0	0.068	0.036	15.998	0.675	0.675	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.043	-0.012	14.778	0.325	0.325	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.902	0.934	12.311	21.410	21.410	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.945	-0.962	17.018	-13.688	-13.688	0.000	0.000	0.000	0.000
55	A	116	GLN	0	-0.002	0.001	20.295	1.062	1.062	0.000	0.000	0.000	0.000
56	A	117	ILE	0	-0.026	0.003	16.298	0.136	0.136	0.000	0.000	0.000	0.000
57	A	118	SER	0	0.028	0.018	20.800	0.373	0.373	0.000	0.000	0.000	0.000
58	A	119	ASP	-1	-0.902	-0.949	24.134	-10.996	-10.996	0.000	0.000	0.000	0.000
59	A	120	ILE	0	-0.071	-0.039	20.334	0.222	0.222	0.000	0.000	0.000	0.000
60	A	121	ASP	-1	-0.905	-0.969	22.189	-13.588	-13.588	0.000	0.000	0.000	0.000
61	A	122	ASP	-1	-0.874	-0.931	24.754	-9.585	-9.585	0.000	0.000	0.000	0.000
62	A	123	ALA	0	-0.010	-0.010	27.089	0.386	0.386	0.000	0.000	0.000	0.000
63	A	124	VAL	0	-0.026	-0.008	24.186	0.200	0.200	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.830	0.915	26.636	11.201	11.201	0.000	0.000	0.000	0.000
65	A	126	LYS	1	0.781	0.883	30.186	9.778	9.778	0.000	0.000	0.000	0.000
66	A	127	LEU	-1	-0.970	-0.954	29.512	-9.607	-9.607	0.000	0.000	0.000	0.000

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