FMO DATABASE

FMODB ID: 828JY

Calculation Name: 3LK3-T-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LK3

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	53
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-175151.70394
FMO2-HF: Nuclear repulsion	155020.333794
FMO2-HF: Total energy	-20131.370146
FMO2-MP2: Total energy	-20190.386363

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:970:ACE )

Summations of interaction energy for fragment #1(T:970: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.
0.956	1.779	-0.006	-0.374	-0.444	0

Interaction energy analysis for fragmet #1(T:970:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.007

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	T	972	SER	0	-0.025	-0.012	3.844	1.233	2.056	-0.006	-0.374	-0.444
4	T	973	GLU	-1	-0.916	-0.958	7.013	-0.351	-0.351	0.000	0.000	0.000
5	T	974	LEU	0	-0.047	-0.019	9.345	0.015	0.015	0.000	0.000	0.000
6	T	975	PRO	0	0.021	0.001	12.586	0.062	0.062	0.000	0.000	0.000
7	T	976	SER	0	0.007	0.009	16.035	-0.002	-0.002	0.000	0.000	0.000
8	T	977	GLU	-1	-0.936	-0.970	19.198	-0.149	-0.149	0.000	0.000	0.000
9	T	978	GLU	-1	-0.925	-0.959	22.569	-0.149	-0.149	0.000	0.000	0.000
10	T	979	GLY	0	-0.033	0.001	24.382	0.016	0.016	0.000	0.000	0.000
11	T	980	LYS	1	0.903	0.928	26.055	0.091	0.091	0.000	0.000	0.000
12	T	981	LYS	1	0.952	0.995	23.888	0.084	0.084	0.000	0.000	0.000
13	T	982	LEU	0	0.066	0.034	25.619	0.011	0.011	0.000	0.000	0.000
14	T	983	GLU	-1	-0.932	-0.973	27.671	-0.065	-0.065	0.000	0.000	0.000
15	T	984	HIS	0	0.007	-0.012	25.564	0.007	0.007	0.000	0.000	0.000
16	T	985	PHE	0	0.068	0.026	31.007	0.005	0.005	0.000	0.000	0.000
17	T	986	THR	0	-0.068	-0.036	32.661	0.004	0.004	0.000	0.000	0.000
18	T	987	LYS	1	0.946	0.970	27.961	0.070	0.070	0.000	0.000	0.000
19	T	988	LEU	0	0.004	0.004	33.151	0.003	0.003	0.000	0.000	0.000
20	T	989	ARG	1	0.941	0.993	36.035	0.053	0.053	0.000	0.000	0.000
21	T	990	PRO	0	0.051	0.024	38.436	0.001	0.001	0.000	0.000	0.000
22	T	991	LYS	1	0.973	0.999	35.165	0.028	0.028	0.000	0.000	0.000
23	T	992	ARG	1	0.981	0.986	39.879	0.028	0.028	0.000	0.000	0.000
24	T	993	ASN	0	-0.001	-0.011	40.284	-0.002	-0.002	0.000	0.000	0.000
25	T	994	LYS	1	0.945	0.976	37.194	0.032	0.032	0.000	0.000	0.000
26	T	995	LYS	1	0.972	0.984	41.919	0.014	0.014	0.000	0.000	0.000
27	T	996	GLN	0	0.086	0.047	41.290	0.001	0.001	0.000	0.000	0.000
28	T	997	GLN	0	-0.029	-0.027	35.111	-0.004	-0.004	0.000	0.000	0.000
29	T	998	PRO	0	-0.039	-0.022	34.479	0.001	0.001	0.000	0.000	0.000
30	T	999	THR	0	0.052	0.045	35.290	0.002	0.002	0.000	0.000	0.000
31	T	1000	GLN	0	0.018	-0.004	33.132	0.002	0.002	0.000	0.000	0.000
32	T	1001	ALA	0	-0.021	-0.003	30.630	0.000	0.000	0.000	0.000	0.000
33	T	1002	ALA	0	0.010	0.019	32.759	-0.001	-0.001	0.000	0.000	0.000
34	T	1003	VAL	0	-0.006	-0.023	35.329	0.003	0.003	0.000	0.000	0.000
35	T	1004	CYS	0	-0.024	-0.027	38.884	-0.002	-0.002	0.000	0.000	0.000
36	T	1005	NME	0	0.032	0.046	41.559	0.001	0.001	0.000	0.000	0.000
37	T	1020	ACE	0	-0.022	-0.022	41.237	0.000	0.000	0.000	0.000	0.000
38	T	1021	ARG	1	0.904	0.919	38.546	0.046	0.046	0.000	0.000	0.000
39	T	1022	VAL	0	-0.019	0.000	35.630	0.001	0.001	0.000	0.000	0.000
40	T	1023	ASP	-1	-0.877	-0.938	34.352	-0.065	-0.065	0.000	0.000	0.000
41	T	1024	GLU	-1	-0.913	-0.940	35.543	-0.051	-0.051	0.000	0.000	0.000
42	T	1025	GLY	0	0.006	0.011	36.540	-0.001	-0.001	0.000	0.000	0.000
43	T	1026	VAL	0	-0.043	-0.032	30.662	-0.004	-0.004	0.000	0.000	0.000
44	T	1027	ASP	-1	-0.843	-0.918	30.646	-0.087	-0.087	0.000	0.000	0.000
45	T	1028	GLU	-1	-0.913	-0.972	30.454	-0.074	-0.074	0.000	0.000	0.000
46	T	1029	PHE	0	-0.048	-0.007	28.116	-0.002	-0.002	0.000	0.000	0.000
47	T	1030	PHE	0	-0.034	-0.016	25.346	-0.009	-0.009	0.000	0.000	0.000
48	T	1031	THR	0	-0.025	-0.009	26.640	-0.002	-0.002	0.000	0.000	0.000
49	T	1032	LYS	1	0.870	0.953	28.991	0.070	0.070	0.000	0.000	0.000
50	T	1033	LYS	1	0.961	0.972	27.602	0.086	0.086	0.000	0.000	0.000
51	T	1034	VAL	0	-0.014	-0.019	31.061	0.004	0.004	0.000	0.000	0.000
52	T	1035	THR	0	-0.030	-0.017	30.076	0.002	0.002	0.000	0.000	0.000
53	T	1036	NME	0	0.041	0.036	32.319	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:970:ACE )