FMO DATABASE

FMODB ID: ZYR7N

Calculation Name: 3SF4-D-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SF4

Chain ID: D

ChEMBL ID:

UniProt ID: P81274

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	47
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-154578.243947
FMO2-HF: Nuclear repulsion	135485.384096
FMO2-HF: Total energy	-19092.859851
FMO2-MP2: Total energy	-19143.332331

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(D:23:ACE )

Summations of interaction energy for fragment #1(D:23: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.
0.712	1.338	0.004	-0.222	-0.408	0

Interaction energy analysis for fragmet #1(D:23:ACE )

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 : 0.001

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	D	25	VAL	0	0.039	0.021	3.544	0.827	1.453	0.004	-0.222	-0.408
4	D	26	ASP	-1	-0.850	-0.884	5.597	-0.656	-0.656	0.000	0.000	0.000
5	D	27	SER	0	0.004	-0.022	8.937	0.187	0.187	0.000	0.000	0.000
6	D	28	VAL	0	0.020	0.003	7.765	0.113	0.113	0.000	0.000	0.000
7	D	29	GLN	0	-0.046	-0.016	9.540	0.129	0.129	0.000	0.000	0.000
8	D	30	ARG	1	0.971	0.985	11.082	0.221	0.221	0.000	0.000	0.000
9	D	31	TRP	0	0.024	0.021	12.864	0.033	0.033	0.000	0.000	0.000
10	D	32	MET	0	-0.034	-0.027	12.222	0.044	0.044	0.000	0.000	0.000
11	D	33	GLU	-1	-0.982	-1.005	14.850	-0.066	-0.066	0.000	0.000	0.000
12	D	34	ASP	-1	-0.901	-0.937	17.160	-0.095	-0.095	0.000	0.000	0.000
13	D	35	LEU	0	-0.030	-0.026	16.892	0.014	0.014	0.000	0.000	0.000
14	D	36	LYS	1	0.889	0.951	17.304	-0.004	-0.004	0.000	0.000	0.000
15	D	37	LEU	0	-0.043	-0.029	20.700	0.007	0.007	0.000	0.000	0.000
16	D	38	MET	0	-0.027	0.008	21.494	-0.001	-0.001	0.000	0.000	0.000
17	D	39	THR	0	-0.045	-0.024	24.527	0.007	0.007	0.000	0.000	0.000
18	D	40	GLU	-1	-0.939	-0.958	27.333	-0.029	-0.029	0.000	0.000	0.000
19	D	41	CYS	0	-0.084	-0.051	29.775	0.004	0.004	0.000	0.000	0.000
20	D	42	GLU	-1	-0.863	-0.912	32.982	-0.004	-0.004	0.000	0.000	0.000
21	D	43	CYS	0	-0.085	-0.018	36.426	-0.001	-0.001	0.000	0.000	0.000
22	D	44	MET	0	0.016	0.009	36.148	0.002	0.002	0.000	0.000	0.000
23	D	45	CYS	0	-0.100	-0.057	39.407	0.000	0.000	0.000	0.000	0.000
24	D	46	VAL	0	0.053	0.028	42.844	-0.001	-0.001	0.000	0.000	0.000
25	D	47	LEU	0	-0.039	-0.014	45.630	0.000	0.000	0.000	0.000	0.000
26	D	48	GLN	0	-0.001	-0.005	48.959	0.000	0.000	0.000	0.000	0.000
27	D	49	ALA	0	-0.046	-0.019	52.381	-0.001	-0.001	0.000	0.000	0.000
28	D	50	LYS	1	0.931	0.957	55.207	0.004	0.004	0.000	0.000	0.000
29	D	51	PRO	0	0.028	0.027	58.595	-0.001	-0.001	0.000	0.000	0.000
30	D	52	ILE	0	0.010	0.001	60.510	0.000	0.000	0.000	0.000	0.000
31	D	53	SER	0	-0.007	-0.014	62.865	0.000	0.000	0.000	0.000	0.000
32	D	54	LEU	0	0.013	-0.010	64.004	0.000	0.000	0.000	0.000	0.000
33	D	55	GLU	-1	-0.938	-0.957	64.692	-0.005	-0.005	0.000	0.000	0.000
34	D	56	GLU	-1	-0.962	-0.988	63.466	-0.002	-0.002	0.000	0.000	0.000
35	D	57	ASP	-1	-0.960	-0.972	61.194	-0.006	-0.006	0.000	0.000	0.000
36	D	58	ALA	0	-0.036	-0.015	58.246	0.000	0.000	0.000	0.000	0.000
37	D	59	GLN	0	-0.073	-0.034	59.454	0.000	0.000	0.000	0.000	0.000
38	D	60	GLY	0	-0.020	0.003	55.227	0.001	0.001	0.000	0.000	0.000
39	D	61	ASP	-1	-0.910	-0.962	54.563	-0.003	-0.003	0.000	0.000	0.000
40	D	62	LEU	0	0.024	0.009	48.036	0.000	0.000	0.000	0.000	0.000
41	D	63	ILE	0	-0.016	-0.006	47.429	-0.001	-0.001	0.000	0.000	0.000
42	D	64	LEU	0	0.006	-0.012	43.117	0.000	0.000	0.000	0.000	0.000
43	D	65	ALA	0	0.017	0.009	43.729	-0.001	-0.001	0.000	0.000	0.000
44	D	66	GLY	0	0.039	0.011	40.059	0.001	0.001	0.000	0.000	0.000
45	D	67	GLY	0	0.010	-0.014	39.822	-0.001	-0.001	0.000	0.000	0.000
46	D	68	PRO	0	-0.060	-0.033	37.762	-0.001	-0.001	0.000	0.000	0.000
47	D	69	NME	0	0.024	0.027	34.331	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:23:ACE )