FMO DATABASE

FMODB ID: 2K12R

Calculation Name: 2C1T-C-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C1T

Chain ID: C

ChEMBL ID:

UniProt ID: Q02821

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	-105838.917173
FMO2-HF: Nuclear repulsion	90795.475988
FMO2-HF: Total energy	-15043.441186
FMO2-MP2: Total energy	-15086.103014

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(C:1:ACE )

Summations of interaction energy for fragment #1(C:1: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.
2.016	2.962	-0.004	-0.443	-0.498	0

Interaction energy analysis for fragmet #1(C:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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].
3	C	3	LYS	1	0.924	0.971	3.850	1.341	2.273	-0.004	-0.435	-0.492
4	C	4	ARG	1	0.973	0.979	4.776	0.548	0.562	0.000	-0.008	-0.006
5	C	5	VAL	0	0.026	0.023	7.418	0.002	0.002	0.000	0.000	0.000
6	C	6	ALA	0	-0.005	-0.007	9.928	-0.049	-0.049	0.000	0.000	0.000
7	C	7	ASP	-1	-0.921	-0.961	13.189	0.004	0.004	0.000	0.000	0.000
8	C	8	ALA	0	-0.003	0.000	14.532	0.028	0.028	0.000	0.000	0.000
9	C	9	GLN	0	-0.033	-0.010	17.141	-0.016	-0.016	0.000	0.000	0.000
10	C	10	ILE	0	-0.010	0.006	18.787	-0.002	-0.002	0.000	0.000	0.000
11	C	11	GLN	0	-0.003	-0.021	21.694	0.013	0.013	0.000	0.000	0.000
12	C	12	ARG	1	0.886	0.939	24.997	-0.026	-0.026	0.000	0.000	0.000
13	C	13	GLU	-1	-0.864	-0.928	28.466	0.024	0.024	0.000	0.000	0.000
14	C	14	THR	0	-0.018	-0.015	25.762	-0.002	-0.002	0.000	0.000	0.000
15	C	15	TYR	0	-0.042	-0.018	22.861	-0.005	-0.005	0.000	0.000	0.000
16	C	16	ASP	-1	-0.856	-0.918	26.912	-0.012	-0.012	0.000	0.000	0.000
17	C	17	SER	0	-0.057	-0.042	27.364	-0.002	-0.002	0.000	0.000	0.000
18	C	18	ASN	0	-0.086	-0.045	28.448	-0.008	-0.008	0.000	0.000	0.000
19	C	19	NME	0	0.055	0.046	31.680	0.003	0.003	0.000	0.000	0.000
20	C	27	ACE	0	0.059	0.026	25.289	0.000	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.018	-0.032	20.672	-0.003	-0.003	0.000	0.000	0.000
22	C	29	LYS	1	0.916	0.974	23.448	-0.001	-0.001	0.000	0.000	0.000
23	C	30	VAL	0	0.074	0.053	24.121	-0.006	-0.006	0.000	0.000	0.000
24	C	31	ALA	0	-0.027	-0.023	25.906	0.004	0.004	0.000	0.000	0.000
25	C	32	SER	0	0.000	-0.023	27.249	-0.001	-0.001	0.000	0.000	0.000
26	C	33	SER	0	0.025	0.032	30.077	0.001	0.001	0.000	0.000	0.000
27	C	34	ALA	0	0.084	0.039	30.865	0.000	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.054	-0.045	25.673	-0.001	-0.001	0.000	0.000	0.000
29	C	36	MET	0	-0.028	-0.030	28.232	-0.006	-0.006	0.000	0.000	0.000
30	C	37	ASN	0	0.057	0.051	30.656	-0.002	-0.002	0.000	0.000	0.000
31	C	38	ARG	1	0.977	1.006	26.108	0.003	0.003	0.000	0.000	0.000
32	C	39	ARG	1	0.943	0.952	23.276	0.039	0.039	0.000	0.000	0.000
33	C	40	LYS	1	0.993	1.007	27.836	0.043	0.043	0.000	0.000	0.000
34	C	41	ILE	0	0.008	0.004	27.810	-0.007	-0.007	0.000	0.000	0.000
35	C	42	ALA	0	-0.008	0.002	27.898	0.003	0.003	0.000	0.000	0.000
36	C	43	MET	0	0.007	-0.004	29.762	-0.003	-0.003	0.000	0.000	0.000
37	C	44	PRO	0	-0.004	-0.010	31.288	-0.001	-0.001	0.000	0.000	0.000
38	C	45	LYS	1	1.018	1.028	32.531	0.052	0.052	0.000	0.000	0.000
39	C	46	ARG	1	0.892	0.930	33.769	0.058	0.058	0.000	0.000	0.000
40	C	47	NME	0	0.084	0.063	35.236	0.003	0.003	0.000	0.000	0.000

Top

Graph

Manual

About

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