FMO DATABASE

FMODB ID: ZYRZN

Calculation Name: 4E1P-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E1P

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIP7

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:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-238529.291091
FMO2-HF: Nuclear repulsion	217892.248491
FMO2-HF: Total energy	-20637.042601
FMO2-MP2: Total energy	-20698.518576

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.873	1.672	-0.006	-0.356	-0.436	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	A	5	VAL	0	0.044	0.024	3.824	0.982	1.781	-0.006	-0.356	-0.436
4	A	6	THR	0	-0.037	-0.014	6.432	-0.003	-0.003	0.000	0.000	0.000
5	A	7	VAL	0	0.035	0.020	8.792	0.112	0.112	0.000	0.000	0.000
6	A	8	THR	0	-0.029	-0.020	12.478	-0.001	-0.001	0.000	0.000	0.000
7	A	9	LEU	0	0.035	0.029	15.028	0.008	0.008	0.000	0.000	0.000
8	A	10	VAL	0	-0.026	-0.009	16.978	0.004	0.004	0.000	0.000	0.000
9	A	11	ASP	-1	-0.724	-0.832	19.699	-0.034	-0.034	0.000	0.000	0.000
10	A	12	ASP	-1	-0.781	-0.905	23.042	-0.041	-0.041	0.000	0.000	0.000
11	A	13	PHE	0	-0.122	-0.051	24.839	0.009	0.009	0.000	0.000	0.000
12	A	14	ASP	-1	-0.830	-0.933	24.311	-0.018	-0.018	0.000	0.000	0.000
13	A	15	GLY	0	-0.009	0.035	21.604	0.008	0.008	0.000	0.000	0.000
14	A	16	SER	0	-0.134	-0.095	20.028	0.007	0.007	0.000	0.000	0.000
15	A	17	GLY	0	-0.061	-0.025	20.193	-0.005	-0.005	0.000	0.000	0.000
16	A	18	ALA	0	-0.038	-0.027	19.639	-0.004	-0.004	0.000	0.000	0.000
17	A	19	ALA	0	0.004	-0.008	20.939	0.009	0.009	0.000	0.000	0.000
18	A	20	ASP	-1	-0.889	-0.958	23.063	-0.085	-0.085	0.000	0.000	0.000
19	A	21	GLU	-1	-0.913	-0.961	25.829	-0.054	-0.054	0.000	0.000	0.000
20	A	22	THR	0	0.032	0.008	26.982	0.000	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.134	-0.067	29.109	0.002	0.002	0.000	0.000	0.000
22	A	24	GLU	-1	-0.898	-0.951	32.393	-0.038	-0.038	0.000	0.000	0.000
23	A	25	PHE	0	-0.081	-0.050	32.701	0.003	0.003	0.000	0.000	0.000
24	A	26	GLY	0	0.049	0.023	37.157	-0.001	-0.001	0.000	0.000	0.000
25	A	27	LEU	0	-0.048	-0.024	39.484	0.001	0.001	0.000	0.000	0.000
26	A	28	ASP	-1	-0.920	-0.954	41.488	-0.010	-0.010	0.000	0.000	0.000
27	A	29	GLY	0	-0.046	-0.023	43.814	0.001	0.001	0.000	0.000	0.000
28	A	30	VAL	0	-0.046	-0.009	37.275	-0.001	-0.001	0.000	0.000	0.000
29	A	31	THR	0	-0.012	-0.016	36.470	0.001	0.001	0.000	0.000	0.000
30	A	32	TYR	0	-0.053	-0.034	33.088	0.001	0.001	0.000	0.000	0.000
31	A	33	GLU	-1	-0.886	-0.944	29.775	-0.058	-0.058	0.000	0.000	0.000
32	A	34	ILE	0	-0.058	-0.032	28.297	0.004	0.004	0.000	0.000	0.000
33	A	35	ASP	-1	-0.806	-0.875	23.965	-0.078	-0.078	0.000	0.000	0.000
34	A	36	LEU	0	-0.058	-0.036	25.844	0.007	0.007	0.000	0.000	0.000
35	A	37	SER	0	0.044	0.037	25.534	-0.005	-0.005	0.000	0.000	0.000
36	A	38	THR	0	0.012	-0.005	26.739	0.005	0.005	0.000	0.000	0.000
37	A	39	LYS	1	0.885	0.940	29.436	0.025	0.025	0.000	0.000	0.000
38	A	40	ASN	0	-0.046	-0.053	27.297	0.008	0.008	0.000	0.000	0.000
39	A	41	ALA	0	0.057	0.052	30.670	0.003	0.003	0.000	0.000	0.000
40	A	42	THR	0	-0.070	-0.043	32.314	0.003	0.003	0.000	0.000	0.000
41	A	43	LYS	1	0.920	0.965	33.077	0.014	0.014	0.000	0.000	0.000
42	A	44	LEU	0	0.058	0.051	33.390	0.002	0.002	0.000	0.000	0.000
43	A	45	ARG	1	0.882	0.923	33.987	0.042	0.042	0.000	0.000	0.000
44	A	46	GLY	0	-0.078	-0.042	38.178	0.001	0.001	0.000	0.000	0.000
45	A	47	ASP	-1	-0.916	-0.955	37.577	-0.011	-0.011	0.000	0.000	0.000
46	A	48	LEU	0	-0.001	-0.012	38.800	0.002	0.002	0.000	0.000	0.000
47	A	49	LYS	1	0.933	0.983	41.999	0.018	0.018	0.000	0.000	0.000
48	A	50	GLN	0	-0.023	-0.018	44.212	0.000	0.000	0.000	0.000	0.000
49	A	51	TRP	0	0.027	0.006	43.928	0.001	0.001	0.000	0.000	0.000
50	A	52	VAL	0	-0.013	-0.006	43.551	0.000	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.069	-0.031	46.774	0.000	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.016	0.002	49.696	0.000	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.011	0.015	50.117	0.001	0.001	0.000	0.000	0.000
54	A	56	ARG	1	0.948	0.963	51.094	0.012	0.012	0.000	0.000	0.000
55	A	57	ARG	1	0.968	0.972	47.818	0.022	0.022	0.000	0.000	0.000
56	A	58	VAL	0	0.034	0.017	49.113	0.001	0.001	0.000	0.000	0.000
57	A	59	NME	0	-0.007	0.013	50.584	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )