FMO DATABASE

FMODB ID: 9GNL2

Calculation Name: 3SWY-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q16281

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	46
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-174150.864225
FMO2-HF: Nuclear repulsion	155536.597695
FMO2-HF: Total energy	-18614.26653
FMO2-MP2: Total energy	-18667.590972

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:1:GLY )

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

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.
-110.269	-106.139	12.189	-9.303	-7.014	-0.118

Interaction energy analysis for fragmet #1(A:1:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.876

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	3	LEU	0	-0.002	0.004	3.716	7.887	9.026	0.000	-0.492	-0.647	-0.001
4	A	4	GLU	-1	-0.798	-0.909	1.786	-112.637	-110.879	12.183	-8.423	-5.517	-0.115
5	A	5	GLU	-1	-0.868	-0.922	3.350	-47.526	-46.376	0.006	-0.381	-0.775	-0.002
6	A	6	LYS	1	0.919	0.973	5.370	35.487	35.570	0.000	-0.007	-0.075	0.000
7	A	7	VAL	0	-0.010	-0.016	7.523	5.071	5.071	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.865	-0.919	7.524	-27.906	-27.906	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.033	-0.030	9.393	2.209	2.209	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.073	-0.037	11.477	2.882	2.882	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.026	12.538	2.028	2.028	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.051	0.026	13.330	2.016	2.016	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.031	-0.029	15.419	1.969	1.969	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.030	-0.012	17.164	1.432	1.432	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.850	-0.916	17.884	-16.167	-16.167	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.060	-0.037	19.600	1.284	1.284	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.045	-0.033	21.527	0.955	0.955	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.037	0.023	22.395	1.298	1.298	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.007	0.009	24.249	0.782	0.782	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.894	0.926	25.382	12.559	12.559	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.016	0.019	27.425	0.497	0.497	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.021	0.010	28.972	0.466	0.466	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.922	0.961	27.912	11.406	11.406	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.047	0.031	32.050	0.335	0.335	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.002	0.010	33.433	0.366	0.366	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.007	35.122	0.339	0.339	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.916	-0.961	35.508	-8.680	-8.680	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.017	0.005	37.874	0.321	0.321	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.006	-0.016	38.534	0.346	0.346	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	0.011	41.113	0.252	0.252	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.053	-0.046	41.908	0.260	0.260	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.032	0.023	43.752	0.184	0.184	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.057	-0.029	45.557	0.167	0.167	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.959	0.988	47.695	6.450	6.450	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.001	-0.016	46.054	0.204	0.204	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.984	0.995	48.068	6.861	6.861	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.020	0.024	51.631	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.903	0.938	50.960	6.346	6.346	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.034	0.021	51.807	0.090	0.090	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.036	0.017	55.568	0.074	0.074	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.039	-0.018	57.536	0.067	0.067	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.009	0.004	56.959	0.082	0.082	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.926	-0.964	57.600	-5.617	-5.617	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.108	-0.058	61.442	0.078	0.078	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.097	-0.055	62.540	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	VAL	-1	-0.937	-0.938	63.278	-4.848	-4.848	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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