FMO DATABASE

FMODB ID: 3Q1ZL

Calculation Name: 3SF4-D-Xray372

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: 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	OptH
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	45
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-152232.308501
FMO2-HF: Nuclear repulsion	133310.359773
FMO2-HF: Total energy	-18921.948728
FMO2-MP2: Total energy	-18971.873708

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:24:GLN)

Summations of interaction energy for fragment #1(D:24:GLN)

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.
-1.065	3.231	-0.047	-2.009	-2.24	-0.001

Interaction energy analysis for fragmet #1(D:24:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	26	ASP	-1	-0.854	-0.892	3.612	-1.369	2.754	-0.046	-2.002	-2.075	-0.001
4	D	27	SER	0	0.003	-0.023	4.273	-0.225	-0.052	-0.001	-0.007	-0.165	0.000
5	D	28	VAL	0	0.020	0.003	5.233	0.382	0.382	0.000	0.000	0.000	0.000
6	D	29	GLN	0	-0.045	-0.016	7.421	0.259	0.259	0.000	0.000	0.000	0.000
7	D	30	ARG	1	0.969	0.984	9.345	0.201	0.201	0.000	0.000	0.000	0.000
8	D	31	TRP	0	0.024	0.021	10.542	0.048	0.048	0.000	0.000	0.000	0.000
9	D	32	MET	0	-0.034	-0.027	11.272	0.061	0.061	0.000	0.000	0.000	0.000
10	D	33	GLU	-1	-0.981	-1.005	12.974	-0.234	-0.234	0.000	0.000	0.000	0.000
11	D	34	ASP	-1	-0.901	-0.937	15.385	-0.222	-0.222	0.000	0.000	0.000	0.000
12	D	35	LEU	0	-0.029	-0.026	15.508	0.040	0.040	0.000	0.000	0.000	0.000
13	D	36	LYS	1	0.890	0.950	16.538	0.488	0.488	0.000	0.000	0.000	0.000
14	D	37	LEU	0	-0.044	-0.029	19.596	0.037	0.037	0.000	0.000	0.000	0.000
15	D	38	MET	0	-0.027	0.008	18.870	0.022	0.022	0.000	0.000	0.000	0.000
16	D	39	THR	0	-0.045	-0.024	22.751	-0.013	-0.013	0.000	0.000	0.000	0.000
17	D	40	GLU	-1	-0.940	-0.958	24.980	-0.237	-0.237	0.000	0.000	0.000	0.000
18	D	41	CYS	0	-0.081	-0.050	27.850	-0.002	-0.002	0.000	0.000	0.000	0.000
19	D	42	GLU	-1	-0.864	-0.912	31.255	-0.163	-0.163	0.000	0.000	0.000	0.000
20	D	43	CYS	0	-0.085	-0.018	34.690	0.007	0.007	0.000	0.000	0.000	0.000
21	D	44	MET	0	0.017	0.009	34.319	-0.003	-0.003	0.000	0.000	0.000	0.000
22	D	45	CYS	0	-0.101	-0.057	37.622	0.007	0.007	0.000	0.000	0.000	0.000
23	D	46	VAL	0	0.052	0.028	40.860	0.002	0.002	0.000	0.000	0.000	0.000
24	D	47	LEU	0	-0.038	-0.013	43.762	0.004	0.004	0.000	0.000	0.000	0.000
25	D	48	GLN	0	-0.001	-0.005	46.921	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	49	ALA	0	-0.046	-0.018	50.417	0.003	0.003	0.000	0.000	0.000	0.000
27	D	50	LYS	1	0.931	0.957	53.006	0.040	0.040	0.000	0.000	0.000	0.000
28	D	51	PRO	0	0.029	0.027	56.406	0.002	0.002	0.000	0.000	0.000	0.000
29	D	52	ILE	0	0.008	0.001	58.139	0.001	0.001	0.000	0.000	0.000	0.000
30	D	53	SER	0	-0.006	-0.014	60.220	0.001	0.001	0.000	0.000	0.000	0.000
31	D	54	LEU	0	0.013	-0.010	61.546	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	55	GLU	-1	-0.938	-0.957	62.070	-0.037	-0.037	0.000	0.000	0.000	0.000
33	D	56	GLU	-1	-0.963	-0.989	61.045	-0.046	-0.046	0.000	0.000	0.000	0.000
34	D	57	ASP	-1	-0.958	-0.973	58.536	-0.049	-0.049	0.000	0.000	0.000	0.000
35	D	58	ALA	0	-0.037	-0.016	55.672	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	59	GLN	0	-0.073	-0.033	57.035	0.001	0.001	0.000	0.000	0.000	0.000
37	D	60	GLY	0	-0.021	0.002	53.015	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	61	ASP	-1	-0.908	-0.962	52.497	-0.061	-0.061	0.000	0.000	0.000	0.000
39	D	62	LEU	0	0.024	0.009	46.260	0.000	0.000	0.000	0.000	0.000	0.000
40	D	63	ILE	0	-0.016	-0.006	44.961	0.000	0.000	0.000	0.000	0.000	0.000
41	D	64	LEU	0	0.006	-0.012	41.028	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	65	ALA	0	0.018	0.010	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	66	GLY	0	0.035	0.009	37.379	-0.006	-0.006	0.000	0.000	0.000	0.000
44	D	67	GLY	0	0.010	-0.004	37.392	0.007	0.007	0.000	0.000	0.000	0.000
45	D	68	PRO	0	-0.032	-0.013	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:24:GLN)