FMO DATABASE

FMODB ID: KR1L3

Calculation Name: 1USD-A-Xray315

Preferred Name: Vasodilator-stimulated phosphoprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1USD

Chain ID: A

ChEMBL ID: CHEMBL4295774

UniProt ID: P50552

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	43
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-166167.245135
FMO2-HF: Nuclear repulsion	148740.225879
FMO2-HF: Total energy	-17427.019256
FMO2-MP2: Total energy	-17478.054893

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:337:ACE )

Summations of interaction energy for fragment #1(A:337: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.
0.535	1.345	-0.006	-0.35	-0.455	0

Interaction energy analysis for fragmet #1(A:337:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.006

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].
3	A	339	SER	0	0.003	0.030	3.849	0.741	1.551	-0.006	-0.350	-0.455
4	A	340	ASP	-1	-0.801	-0.904	6.838	-0.185	-0.185	0.000	0.000	0.000
5	A	341	TYR	0	-0.012	-0.026	9.004	0.042	0.042	0.000	0.000	0.000
6	A	342	SER	0	-0.040	-0.024	11.109	0.047	0.047	0.000	0.000	0.000
7	A	343	ASP	-1	-0.808	-0.908	7.573	-0.301	-0.301	0.000	0.000	0.000
8	A	344	LEU	0	-0.034	-0.020	11.193	0.023	0.023	0.000	0.000	0.000
9	A	345	GLN	0	-0.045	-0.020	13.792	0.048	0.048	0.000	0.000	0.000
10	A	346	ARG	1	0.992	0.999	12.575	0.011	0.011	0.000	0.000	0.000
11	A	347	VAL	0	0.083	0.039	12.928	0.017	0.017	0.000	0.000	0.000
12	A	348	LYS	1	0.904	0.967	15.754	0.116	0.116	0.000	0.000	0.000
13	A	349	GLN	0	-0.057	-0.047	18.686	0.008	0.008	0.000	0.000	0.000
14	A	350	GLU	-1	-0.910	-0.945	16.287	-0.062	-0.062	0.000	0.000	0.000
15	A	351	LEU	0	0.066	0.023	19.693	0.008	0.008	0.000	0.000	0.000
16	A	352	MET	0	-0.079	-0.043	21.497	0.008	0.008	0.000	0.000	0.000
17	A	353	GLU	-1	-0.913	-0.954	23.513	-0.026	-0.026	0.000	0.000	0.000
18	A	354	GLU	-1	-0.927	-0.963	21.272	-0.070	-0.070	0.000	0.000	0.000
19	A	355	VAL	0	0.012	-0.006	25.311	0.004	0.004	0.000	0.000	0.000
20	A	356	LYS	1	0.893	0.950	27.402	0.045	0.045	0.000	0.000	0.000
21	A	357	LYS	1	0.875	0.939	26.301	0.051	0.051	0.000	0.000	0.000
22	A	358	GLU	-1	-0.828	-0.897	28.549	-0.041	-0.041	0.000	0.000	0.000
23	A	359	LEU	0	-0.023	-0.013	31.249	0.002	0.002	0.000	0.000	0.000
24	A	360	GLN	0	-0.033	-0.018	33.351	0.005	0.005	0.000	0.000	0.000
25	A	361	LYS	1	0.952	0.981	31.585	0.040	0.040	0.000	0.000	0.000
26	A	362	VAL	0	0.037	0.012	35.409	0.002	0.002	0.000	0.000	0.000
27	A	363	LYS	1	0.886	0.954	37.292	0.025	0.025	0.000	0.000	0.000
28	A	364	GLU	-1	-0.995	-1.002	38.815	-0.019	-0.019	0.000	0.000	0.000
29	A	365	GLU	-1	-0.882	-0.950	38.131	-0.029	-0.029	0.000	0.000	0.000
30	A	366	ILE	0	-0.041	-0.011	40.152	0.001	0.001	0.000	0.000	0.000
31	A	367	ILE	0	-0.030	-0.019	43.131	0.001	0.001	0.000	0.000	0.000
32	A	368	GLU	-1	-0.892	-0.941	44.754	-0.015	-0.015	0.000	0.000	0.000
33	A	369	ALA	0	-0.010	-0.015	45.813	0.001	0.001	0.000	0.000	0.000
34	A	370	PHE	0	-0.009	0.000	47.598	0.001	0.001	0.000	0.000	0.000
35	A	371	VAL	0	0.009	-0.001	49.378	0.001	0.001	0.000	0.000	0.000
36	A	372	GLN	0	0.035	0.020	50.049	0.002	0.002	0.000	0.000	0.000
37	A	373	GLU	-1	-0.831	-0.891	51.809	-0.018	-0.018	0.000	0.000	0.000
38	A	374	LEU	0	-0.006	-0.012	53.450	0.001	0.001	0.000	0.000	0.000
39	A	375	ARG	1	0.845	0.913	51.680	0.014	0.014	0.000	0.000	0.000
40	A	376	LYS	1	0.833	0.932	53.036	0.018	0.018	0.000	0.000	0.000
41	A	377	ARG	1	0.854	0.893	55.821	0.018	0.018	0.000	0.000	0.000
42	A	378	GLY	0	-0.007	0.032	59.586	0.000	0.000	0.000	0.000	0.000
43	A	379	NME	0	-0.015	-0.005	61.213	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:337:ACE )