FMO DATABASE

FMODB ID: 9Y6K2

Calculation Name: 1XCQ-Q-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XCQ

Chain ID: Q

ChEMBL ID:

UniProt ID: P26661

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	44
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-147956.912591
FMO2-HF: Nuclear repulsion	131256.274769
FMO2-HF: Total energy	-16700.637822
FMO2-MP2: Total energy	-16751.232083

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(Q:2:SER )

Summations of interaction energy for fragment #1(Q:2:SER )

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.
-2.158	-0.264	0.058	-0.815	-1.137	0.002

Interaction energy analysis for fragmet #1(Q:2:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : -0.002

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	Q	4	ASN	0	-0.063	-0.028	2.845	-1.569	0.211	0.058	-0.790	-1.047	0.002
4	Q	5	PRO	0	0.085	0.064	4.396	-0.327	-0.213	0.000	-0.025	-0.090	0.000
5	Q	6	LYS	1	0.996	0.979	8.101	0.103	0.103	0.000	0.000	0.000	0.000
6	Q	7	PRO	0	-0.062	-0.013	9.239	0.006	0.006	0.000	0.000	0.000	0.000
7	Q	8	GLN	0	0.129	0.079	12.217	-0.029	-0.029	0.000	0.000	0.000	0.000
8	Q	9	ARG	1	0.872	0.900	13.761	-0.161	-0.161	0.000	0.000	0.000	0.000
9	Q	10	LYS	1	0.948	0.971	17.999	-0.080	-0.080	0.000	0.000	0.000	0.000
10	Q	11	THR	0	0.120	0.072	21.471	-0.003	-0.003	0.000	0.000	0.000	0.000
11	Q	12	LYS	1	0.934	0.967	24.317	0.005	0.005	0.000	0.000	0.000	0.000
12	Q	13	ARG	1	0.963	0.975	27.881	0.003	0.003	0.000	0.000	0.000	0.000
13	Q	14	ASN	0	-0.011	0.004	25.855	0.005	0.005	0.000	0.000	0.000	0.000
14	Q	15	THR	0	0.029	-0.021	27.737	0.001	0.001	0.000	0.000	0.000	0.000
15	Q	16	ASN	0	0.127	0.054	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
16	Q	17	ARG	1	0.952	0.988	33.137	-0.024	-0.024	0.000	0.000	0.000	0.000
17	Q	18	ARG	1	1.005	0.994	28.607	-0.045	-0.045	0.000	0.000	0.000	0.000
18	Q	19	PRO	0	-0.096	-0.028	26.857	0.003	0.003	0.000	0.000	0.000	0.000
19	Q	20	GLN	0	-0.036	-0.013	20.483	0.007	0.007	0.000	0.000	0.000	0.000
20	Q	21	ASP	-1	-0.751	-0.841	25.725	0.082	0.082	0.000	0.000	0.000	0.000
21	Q	22	VAL	0	-0.079	-0.049	27.807	-0.005	-0.005	0.000	0.000	0.000	0.000
22	Q	23	LYS	1	0.876	0.917	29.648	-0.051	-0.051	0.000	0.000	0.000	0.000
23	Q	24	PHE	0	0.025	0.003	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
24	Q	25	PRO	0	-0.051	-0.002	33.992	-0.001	-0.001	0.000	0.000	0.000	0.000
25	Q	26	GLY	0	0.048	0.006	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
26	Q	27	GLY	0	-0.021	-0.005	40.084	0.000	0.000	0.000	0.000	0.000	0.000
27	Q	28	GLY	0	0.037	0.014	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
28	Q	29	GLN	0	-0.063	-0.029	40.116	0.000	0.000	0.000	0.000	0.000	0.000
29	Q	30	ILE	0	0.061	0.038	36.858	-0.001	-0.001	0.000	0.000	0.000	0.000
30	Q	31	VAL	0	-0.009	0.024	38.161	0.001	0.001	0.000	0.000	0.000	0.000
31	Q	32	GLY	0	0.010	-0.026	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
32	Q	33	GLY	0	0.071	-0.017	32.746	0.002	0.002	0.000	0.000	0.000	0.000
33	Q	34	VAL	0	-0.006	0.005	32.940	0.000	0.000	0.000	0.000	0.000	0.000
34	Q	35	TYR	0	-0.034	-0.020	35.337	0.000	0.000	0.000	0.000	0.000	0.000
35	Q	36	LEU	0	-0.050	0.047	31.574	0.001	0.001	0.000	0.000	0.000	0.000
36	Q	37	LEU	0	0.055	0.012	32.400	0.000	0.000	0.000	0.000	0.000	0.000
37	Q	38	PRO	0	-0.049	-0.024	31.639	0.003	0.003	0.000	0.000	0.000	0.000
38	Q	39	ARG	1	0.986	0.980	30.860	-0.036	-0.036	0.000	0.000	0.000	0.000
39	Q	40	ARG	1	0.869	0.947	27.034	-0.038	-0.038	0.000	0.000	0.000	0.000
40	Q	41	GLY	0	0.017	0.016	30.377	0.002	0.002	0.000	0.000	0.000	0.000
41	Q	42	PRO	0	0.024	0.009	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
42	Q	43	ARG	1	0.940	0.997	28.954	-0.044	-0.044	0.000	0.000	0.000	0.000
43	Q	44	LEU	0	-0.001	-0.030	28.703	-0.003	-0.003	0.000	0.000	0.000	0.000
44	Q	45	GLY	-1	-0.853	-0.921	27.537	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Q:2:SER )