FMO DATABASE

FMODB ID: 14LQZ

Calculation Name: 1USD-A-Xray372

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: 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:

Apendix: None

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	41
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-164514.237268
FMO2-HF: Nuclear repulsion	147257.510308
FMO2-HF: Total energy	-17256.72696
FMO2-MP2: Total energy	-17307.218284

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:338:SER)

Summations of interaction energy for fragment #1(A:338:SER)

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.
-2.239	-1.047	-0.006	-0.484	-0.703	0.002

Interaction energy analysis for fragmet #1(A:338:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.037

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	340	ASP	-1	-0.774	-0.862	3.872	-3.338	-2.146	-0.006	-0.484	-0.703	0.002
4	A	341	TYR	0	-0.005	-0.010	6.285	0.753	0.753	0.000	0.000	0.000	0.000
5	A	342	SER	0	-0.068	-0.073	9.588	0.379	0.379	0.000	0.000	0.000	0.000
6	A	343	ASP	-1	-0.794	-0.902	6.609	-1.437	-1.437	0.000	0.000	0.000	0.000
7	A	344	LEU	0	-0.028	-0.008	8.698	0.324	0.324	0.000	0.000	0.000	0.000
8	A	345	GLN	0	-0.041	-0.022	11.127	0.224	0.224	0.000	0.000	0.000	0.000
9	A	346	ARG	1	0.902	0.952	11.792	0.396	0.396	0.000	0.000	0.000	0.000
10	A	347	VAL	0	0.049	0.025	10.830	0.078	0.078	0.000	0.000	0.000	0.000
11	A	348	LYS	1	0.850	0.929	13.874	0.309	0.309	0.000	0.000	0.000	0.000
12	A	349	GLN	0	0.000	-0.003	16.485	0.008	0.008	0.000	0.000	0.000	0.000
13	A	350	GLU	-1	-0.845	-0.923	14.963	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	351	LEU	0	0.024	0.007	15.945	0.025	0.025	0.000	0.000	0.000	0.000
15	A	352	MET	0	-0.018	-0.007	19.271	0.015	0.015	0.000	0.000	0.000	0.000
16	A	353	GLU	-1	-0.823	-0.892	21.856	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	354	GLU	-1	-0.849	-0.918	20.550	0.101	0.101	0.000	0.000	0.000	0.000
18	A	355	VAL	0	0.011	0.003	22.807	0.006	0.006	0.000	0.000	0.000	0.000
19	A	356	LYS	1	0.774	0.866	25.044	0.064	0.064	0.000	0.000	0.000	0.000
20	A	357	LYS	1	0.800	0.894	25.183	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	358	GLU	-1	-0.807	-0.884	26.828	0.068	0.068	0.000	0.000	0.000	0.000
22	A	359	LEU	0	-0.006	-0.007	28.523	0.000	0.000	0.000	0.000	0.000	0.000
23	A	360	GLN	0	-0.006	0.005	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	361	LYS	1	0.911	0.955	29.896	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	362	VAL	0	0.049	0.025	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	363	LYS	1	0.765	0.863	35.155	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	364	GLU	-1	-0.855	-0.922	37.165	0.010	0.010	0.000	0.000	0.000	0.000
28	A	365	GLU	-1	-0.928	-0.964	35.888	0.047	0.047	0.000	0.000	0.000	0.000
29	A	366	ILE	0	-0.019	-0.011	37.566	0.000	0.000	0.000	0.000	0.000	0.000
30	A	367	ILE	0	-0.027	-0.007	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	368	GLU	-1	-0.751	-0.844	42.883	0.019	0.019	0.000	0.000	0.000	0.000
32	A	369	ALA	0	-0.015	-0.005	43.384	0.000	0.000	0.000	0.000	0.000	0.000
33	A	370	PHE	0	-0.011	-0.009	45.038	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	371	VAL	0	0.007	-0.008	46.943	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	372	GLN	0	0.035	0.016	47.708	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	373	GLU	-1	-0.783	-0.853	49.200	0.028	0.028	0.000	0.000	0.000	0.000
37	A	374	LEU	0	-0.025	-0.011	51.010	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	375	ARG	1	0.736	0.827	48.658	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	376	LYS	1	0.810	0.889	51.009	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	377	ARG	1	0.800	0.891	52.742	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	378	GLY	0	-0.010	0.019	57.283	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:338:SER)