FMO DATABASE

FMODB ID: GQKY1

Calculation Name: 1EGP-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EGP

Chain ID: A

ChEMBL ID:

UniProt ID: P01051

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	40
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-157627.756998
FMO2-HF: Nuclear repulsion	142029.917446
FMO2-HF: Total energy	-15597.839552
FMO2-MP2: Total energy	-15644.68018

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
0.85	1.41	-0.004	-0.217	-0.34	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.011

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	8	LYS	1	0.920	0.993	3.895	1.061	1.576	-0.004	-0.214	-0.298
4	A	9	SER	0	0.011	0.009	6.325	-0.020	-0.020	0.000	0.000	0.000
5	A	10	PHE	0	0.002	-0.012	7.993	0.066	0.066	0.000	0.000	0.000
6	A	11	PRO	0	0.050	0.023	12.606	0.015	0.015	0.000	0.000	0.000
7	A	12	GLU	-1	-0.820	-0.889	13.965	-0.047	-0.047	0.000	0.000	0.000
8	A	13	VAL	0	-0.023	-0.013	15.868	0.019	0.019	0.000	0.000	0.000
9	A	14	VAL	0	0.005	0.008	17.782	0.003	0.003	0.000	0.000	0.000
10	A	15	GLY	0	0.004	0.004	20.129	0.007	0.007	0.000	0.000	0.000
11	A	16	LYS	1	0.869	0.965	19.646	0.016	0.016	0.000	0.000	0.000
12	A	17	THR	0	0.054	0.029	23.166	-0.006	-0.006	0.000	0.000	0.000
13	A	18	VAL	0	0.032	-0.003	21.965	0.003	0.003	0.000	0.000	0.000
14	A	19	ASP	-1	-0.931	-0.977	22.132	0.009	0.009	0.000	0.000	0.000
15	A	20	GLN	0	0.070	0.042	22.997	0.003	0.003	0.000	0.000	0.000
16	A	21	ALA	0	-0.021	-0.009	18.341	0.008	0.008	0.000	0.000	0.000
17	A	22	ARG	1	0.968	0.971	18.318	-0.011	-0.011	0.000	0.000	0.000
18	A	23	GLU	-1	-0.942	-0.961	19.180	0.055	0.055	0.000	0.000	0.000
19	A	24	TYR	0	-0.084	-0.059	14.338	0.023	0.023	0.000	0.000	0.000
20	A	25	PHE	0	0.030	-0.019	11.638	0.016	0.016	0.000	0.000	0.000
21	A	26	THR	0	-0.034	-0.007	15.121	0.036	0.036	0.000	0.000	0.000
22	A	27	LEU	0	-0.026	-0.010	17.696	0.019	0.019	0.000	0.000	0.000
23	A	28	HIS	0	-0.031	-0.013	14.714	0.031	0.031	0.000	0.000	0.000
24	A	29	TYR	0	-0.089	-0.044	10.149	0.054	0.054	0.000	0.000	0.000
25	A	30	PRO	0	0.043	0.029	12.487	0.001	0.001	0.000	0.000	0.000
26	A	31	GLN	0	0.011	-0.007	8.876	-0.119	-0.119	0.000	0.000	0.000
27	A	32	TYR	0	-0.037	-0.005	4.753	-0.079	-0.034	0.000	-0.003	-0.042
28	A	33	ASN	0	-0.036	-0.008	10.090	-0.063	-0.063	0.000	0.000	0.000
29	A	34	VAL	0	0.039	0.015	12.073	-0.039	-0.039	0.000	0.000	0.000
30	A	35	TYR	0	0.000	0.001	13.986	0.003	0.003	0.000	0.000	0.000
31	A	36	PHE	0	-0.036	-0.027	16.645	-0.019	-0.019	0.000	0.000	0.000
32	A	37	LEU	0	-0.031	-0.036	17.649	0.008	0.008	0.000	0.000	0.000
33	A	38	PRO	0	-0.010	0.005	20.952	-0.008	-0.008	0.000	0.000	0.000
34	A	39	GLU	-1	-0.840	-0.918	22.209	-0.107	-0.107	0.000	0.000	0.000
35	A	40	GLY	0	-0.025	-0.017	24.539	0.003	0.003	0.000	0.000	0.000
36	A	41	SER	0	-0.096	-0.032	26.251	0.005	0.005	0.000	0.000	0.000
37	A	42	PRO	0	0.005	0.002	28.540	0.000	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.028	0.003	28.510	-0.006	-0.006	0.000	0.000	0.000
39	A	44	THR	0	-0.088	-0.055	29.182	0.005	0.005	0.000	0.000	0.000
40	A	45	LEU	-1	-0.929	-0.940	29.478	-0.095	-0.095	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )