FMO DATABASE

FMODB ID: 94672

Calculation Name: 3CS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CS5

Chain ID: A

ChEMBL ID:

UniProt ID: P35087

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-218379.932463
FMO2-HF: Nuclear repulsion	197712.300609
FMO2-HF: Total energy	-20667.631855
FMO2-MP2: Total energy	-20727.282969

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-5.457	-0.029	2.635	-2.838	-5.225	-0.016

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.008

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	14	GLN	0	0.035	0.005	3.690	-2.581	-1.103	0.000	-0.542	-0.936	0.002
4	A	15	GLN	0	-0.011	-0.008	2.599	-3.465	-0.439	1.329	-1.753	-2.602	-0.012
5	A	16	PHE	0	0.019	0.016	2.740	-0.935	-0.011	1.306	-0.543	-1.687	-0.006
6	A	17	ASP	-1	-0.847	-0.902	6.662	0.278	0.278	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.007	-0.010	6.988	0.060	0.060	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.122	-0.076	7.230	0.215	0.215	0.000	0.000	0.000	0.000
9	A	20	LYS	1	0.970	0.990	9.584	0.273	0.273	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.012	-0.026	11.057	0.017	0.017	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.928	0.960	10.185	0.525	0.525	0.000	0.000	0.000	0.000
12	A	23	GLN	0	-0.050	-0.011	14.872	0.014	0.014	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.083	0.028	17.081	0.017	0.017	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.006	-0.005	17.925	0.012	0.012	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.842	0.919	16.142	0.237	0.237	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.929	-0.946	21.662	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.082	-0.011	22.413	0.008	0.008	0.000	0.000	0.000	0.000
18	A	29	SER	0	-0.055	-0.035	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.944	0.958	27.763	0.041	0.041	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.848	-0.936	28.739	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.850	-0.913	27.560	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.027	0.003	22.302	0.000	0.000	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.945	-0.980	24.506	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	35	ASP	-1	-0.865	-0.946	26.530	0.003	0.003	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.000	-0.006	21.670	0.009	0.009	0.000	0.000	0.000	0.000
26	A	37	PHE	0	-0.035	-0.017	21.061	0.005	0.005	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.021	-0.018	23.525	0.011	0.011	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.934	-0.948	23.925	0.046	0.046	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.029	0.018	18.929	0.013	0.013	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.033	-0.020	21.249	0.013	0.013	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.905	0.944	23.493	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	43	GLN	0	0.031	0.011	19.635	0.016	0.016	0.000	0.000	0.000	0.000
33	A	44	LYS	1	0.948	0.988	17.924	0.003	0.003	0.000	0.000	0.000	0.000
34	A	45	MET	0	0.016	0.016	20.646	0.012	0.012	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.002	0.010	23.054	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	HIS	0	-0.012	-0.027	17.340	0.034	0.034	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.865	-0.915	20.710	0.083	0.083	0.000	0.000	0.000	0.000
38	A	49	ASN	0	-0.010	-0.022	22.412	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.014	0.020	20.469	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	PHE	0	0.007	0.007	18.977	0.006	0.006	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.865	0.907	21.685	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.018	0.007	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	54	MET	0	-0.008	0.003	21.053	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.014	0.005	22.802	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	ARG	1	0.859	0.954	25.238	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	57	GLN	0	-0.027	-0.029	26.226	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.020	0.009	25.861	0.002	0.002	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.063	-0.037	26.854	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)