FMO DATABASE

FMODB ID: N1V3Q

Calculation Name: 3LK2-T-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LK2

Chain ID: T

ChEMBL ID:

UniProt ID: P14315

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:

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	35
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-98823.360572
FMO2-HF: Nuclear repulsion	85453.246346
FMO2-HF: Total energy	-13370.114226
FMO2-MP2: Total energy	-13410.039698

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(T:969:ACE )

Summations of interaction energy for fragment #1(T:969: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.
1.002	1.852	-0.005	-0.364	-0.482	0

Interaction energy analysis for fragmet #1(T:969:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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].
3	T	971	ILE	0	0.014	0.003	3.854	0.968	1.735	-0.005	-0.352	-0.411
4	T	972	SER	0	0.030	-0.010	4.671	0.001	0.084	0.000	-0.012	-0.071
5	T	973	GLU	-1	-1.001	-0.994	6.458	-0.376	-0.376	0.000	0.000	0.000
6	T	974	LEU	0	-0.003	-0.001	6.992	0.017	0.017	0.000	0.000	0.000
7	T	975	PRO	0	0.021	0.011	9.091	0.100	0.100	0.000	0.000	0.000
8	T	976	SER	0	0.008	-0.003	12.114	-0.011	-0.011	0.000	0.000	0.000
9	T	977	GLU	-1	-0.931	-0.970	15.811	-0.077	-0.077	0.000	0.000	0.000
10	T	978	GLU	-1	-0.951	-0.967	18.572	-0.130	-0.130	0.000	0.000	0.000
11	T	979	GLY	0	-0.030	0.002	20.387	0.013	0.013	0.000	0.000	0.000
12	T	980	LYS	1	0.894	0.925	22.127	0.061	0.061	0.000	0.000	0.000
13	T	981	LYS	1	0.966	0.988	18.737	0.139	0.139	0.000	0.000	0.000
14	T	982	LEU	0	0.070	0.043	23.748	0.010	0.010	0.000	0.000	0.000
15	T	983	GLU	-1	-0.935	-0.960	26.194	-0.064	-0.064	0.000	0.000	0.000
16	T	984	HIS	0	0.002	-0.014	25.278	0.005	0.005	0.000	0.000	0.000
17	T	985	PHE	0	0.081	0.028	30.691	0.003	0.003	0.000	0.000	0.000
18	T	986	THR	0	-0.045	-0.028	33.489	0.003	0.003	0.000	0.000	0.000
19	T	987	LYS	1	0.969	0.978	28.571	0.083	0.083	0.000	0.000	0.000
20	T	988	LEU	0	-0.029	-0.010	33.732	0.002	0.002	0.000	0.000	0.000
21	T	989	ARG	1	0.937	0.992	36.716	0.064	0.064	0.000	0.000	0.000
22	T	990	PRO	0	0.022	0.017	39.185	-0.001	-0.001	0.000	0.000	0.000
23	T	991	LYS	1	0.976	0.983	34.991	0.057	0.057	0.000	0.000	0.000
24	T	992	ARG	1	0.999	1.007	41.412	0.044	0.044	0.000	0.000	0.000
25	T	993	ASN	0	-0.001	-0.005	42.666	-0.004	-0.004	0.000	0.000	0.000
26	T	994	LYS	1	0.941	0.966	40.459	0.057	0.057	0.000	0.000	0.000
27	T	995	LYS	1	0.983	0.988	44.739	0.032	0.032	0.000	0.000	0.000
28	T	996	GLN	0	0.052	0.023	44.430	0.002	0.002	0.000	0.000	0.000
29	T	997	GLN	0	-0.026	-0.010	37.792	0.001	0.001	0.000	0.000	0.000
30	T	998	PRO	0	-0.013	-0.013	38.435	0.002	0.002	0.000	0.000	0.000
31	T	999	THR	0	0.043	0.035	39.410	-0.001	-0.001	0.000	0.000	0.000
32	T	1000	GLN	0	0.027	0.006	37.371	-0.004	-0.004	0.000	0.000	0.000
33	T	1001	ALA	0	-0.038	-0.021	34.818	0.002	0.002	0.000	0.000	0.000
34	T	1002	ALA	0	-0.015	-0.001	36.721	0.002	0.002	0.000	0.000	0.000
35	T	1003	NME	0	0.033	0.026	38.239	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:969:ACE )