FMO DATABASE

FMODB ID: LL299

Calculation Name: 1XCT-P-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XCT

Chain ID: P

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	31
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-93393.680038
FMO2-HF: Nuclear repulsion	82172.67702
FMO2-HF: Total energy	-11221.003018
FMO2-MP2: Total energy	-11254.776769

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(P:15:ACE )

Summations of interaction energy for fragment #1(P:15: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.
1.662	4.452	0.852	-1.477	-2.164	-0.007

Interaction energy analysis for fragmet #1(P:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.013

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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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	P	17	ARG	1	0.940	0.976	3.862	1.301	2.087	-0.005	-0.402	-0.378	0.000
4	P	18	ARG	1	0.939	0.939	6.786	0.414	0.414	0.000	0.000	0.000	0.000
5	P	19	PRO	0	-0.002	0.001	10.263	0.020	0.020	0.000	0.000	0.000	0.000
6	P	20	GLN	0	0.071	0.065	11.467	0.092	0.092	0.000	0.000	0.000	0.000
7	P	21	ASP	-1	-0.945	-0.953	10.701	-0.606	-0.606	0.000	0.000	0.000	0.000
8	P	22	VAL	0	0.036	0.009	7.912	-0.191	-0.191	0.000	0.000	0.000	0.000
9	P	23	LYS	1	0.949	0.957	7.755	0.399	0.399	0.000	0.000	0.000	0.000
10	P	24	PHE	0	-0.022	-0.016	8.490	0.063	0.063	0.000	0.000	0.000	0.000
11	P	25	PRO	0	0.062	0.062	10.330	0.087	0.087	0.000	0.000	0.000	0.000
12	P	26	GLY	0	-0.026	-0.022	8.269	-0.046	-0.046	0.000	0.000	0.000	0.000
13	P	27	GLY	0	-0.024	-0.045	7.829	0.040	0.040	0.000	0.000	0.000	0.000
14	P	28	GLY	0	0.031	0.024	8.179	-0.072	-0.072	0.000	0.000	0.000	0.000
15	P	29	GLN	0	0.050	0.043	8.397	0.025	0.025	0.000	0.000	0.000	0.000
16	P	30	ILE	0	-0.071	-0.024	4.130	0.062	0.086	0.000	-0.017	-0.007	0.000
17	P	31	VAL	0	0.052	0.023	2.864	-0.840	-0.593	0.111	-0.161	-0.197	0.000
18	P	32	GLY	0	0.048	0.010	3.004	2.466	3.405	0.504	-0.439	-1.004	-0.004
19	P	33	GLY	0	0.008	-0.018	5.474	-0.141	-0.141	0.000	0.000	0.000	0.000
20	P	34	VAL	0	0.026	0.011	6.265	-0.068	-0.068	0.000	0.000	0.000	0.000
21	P	35	TYR	0	-0.017	-0.012	3.570	-0.777	0.017	0.242	-0.458	-0.578	-0.003
22	P	36	LEU	0	-0.057	0.006	6.666	-0.168	-0.168	0.000	0.000	0.000	0.000
23	P	37	LEU	0	0.008	0.005	9.524	-0.089	-0.089	0.000	0.000	0.000	0.000
24	P	38	PRO	0	-0.016	-0.013	12.921	0.017	0.017	0.000	0.000	0.000	0.000
25	P	39	ARG	1	0.998	0.985	15.880	-0.282	-0.282	0.000	0.000	0.000	0.000
26	P	40	ARG	1	0.977	0.983	17.271	-0.132	-0.132	0.000	0.000	0.000	0.000
27	P	41	GLY	0	-0.021	0.000	17.225	-0.018	-0.018	0.000	0.000	0.000	0.000
28	P	42	PRO	0	0.020	0.015	16.885	0.021	0.021	0.000	0.000	0.000	0.000
29	P	43	ARG	1	0.872	0.941	10.261	-0.188	-0.188	0.000	0.000	0.000	0.000
30	P	44	LEU	0	-0.026	-0.015	13.181	-0.027	-0.027	0.000	0.000	0.000	0.000
31	P	45	GLY	-1	-0.879	-0.930	12.875	0.300	0.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:15:ACE )