FMO DATABASE

FMODB ID: M9J8Z

Calculation Name: 3LK2-T-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LK2

Chain ID: T

ChEMBL ID:

UniProt ID: P14315

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-97053.585168
FMO2-HF: Nuclear repulsion	83860.270544
FMO2-HF: Total energy	-13193.314624
FMO2-MP2: Total energy	-13232.54171

3D Structure Molmil

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:PHE)

Summations of interaction energy for fragment #1(T:970:PHE)

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.
11.891	1.037	0.731	12.048	-1.926	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.057

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
4	T	971	ILE	0	-0.087	0.100	3.231	-1.077	-0.008	0.005	-0.389	-0.686	0.003
5	T	972	SER	0	0.047	-0.102	2.477	10.880	-1.451	0.720	12.573	-0.962	-0.015
6	T	972	SER	0	0.009	0.093	3.771	0.930	1.221	0.007	-0.120	-0.178	0.000
7	T	973	GLU	0	0.034	-0.122	4.187	0.311	0.428	-0.001	-0.016	-0.100	0.000
8	T	973	GLU	-1	-1.015	-0.849	8.880	0.491	0.491	0.000	0.000	0.000	0.000
9	T	974	LEU	0	0.010	-0.125	7.490	0.356	0.356	0.000	0.000	0.000	0.000
10	T	974	LEU	0	-0.058	0.101	5.301	-0.030	-0.030	0.000	0.000	0.000	0.000
11	T	975	PRO	0	0.013	-0.096	8.448	-0.233	-0.233	0.000	0.000	0.000	0.000
12	T	976	SER	0	0.049	0.034	11.916	-0.015	-0.015	0.000	0.000	0.000	0.000
13	T	976	SER	0	-0.064	0.029	14.887	-0.017	-0.017	0.000	0.000	0.000	0.000
14	T	977	GLU	0	0.029	-0.132	15.255	0.008	0.008	0.000	0.000	0.000	0.000
15	T	977	GLU	-1	-0.997	-0.832	17.027	0.456	0.456	0.000	0.000	0.000	0.000
16	T	978	GLU	0	0.059	-0.141	18.582	-0.033	-0.033	0.000	0.000	0.000	0.000
17	T	978	GLU	-1	-0.950	-0.800	18.222	0.275	0.275	0.000	0.000	0.000	0.000
18	T	979	GLY	0	-0.015	-0.095	19.970	-0.035	-0.035	0.000	0.000	0.000	0.000
19	T	980	LYS	0	-0.018	-0.037	21.753	0.001	0.001	0.000	0.000	0.000	0.000
20	T	980	LYS	1	0.922	1.068	24.301	-0.197	-0.197	0.000	0.000	0.000	0.000
21	T	981	LYS	0	0.104	-0.060	21.065	0.012	0.012	0.000	0.000	0.000	0.000
22	T	981	LYS	1	0.862	1.058	17.084	-0.257	-0.257	0.000	0.000	0.000	0.000
23	T	982	LEU	0	0.089	-0.095	22.005	-0.003	-0.003	0.000	0.000	0.000	0.000
24	T	982	LEU	0	-0.021	0.128	22.055	-0.005	-0.005	0.000	0.000	0.000	0.000
25	T	983	GLU	0	0.030	-0.134	24.080	-0.002	-0.002	0.000	0.000	0.000	0.000
26	T	983	GLU	-1	-0.961	-0.822	27.965	0.090	0.090	0.000	0.000	0.000	0.000
27	T	984	HIS	0	0.072	-0.097	27.032	-0.002	-0.002	0.000	0.000	0.000	0.000
28	T	984	HIS	0	-0.126	0.075	22.806	-0.014	-0.014	0.000	0.000	0.000	0.000
29	T	985	PHE	0	0.160	-0.118	28.053	-0.006	-0.006	0.000	0.000	0.000	0.000
30	T	985	PHE	0	-0.021	0.149	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
31	T	986	THR	0	0.013	-0.095	31.054	-0.003	-0.003	0.000	0.000	0.000	0.000
32	T	986	THR	0	-0.028	0.061	30.149	0.001	0.001	0.000	0.000	0.000	0.000
33	T	987	LYS	0	0.083	-0.094	29.736	-0.009	-0.009	0.000	0.000	0.000	0.000
34	T	987	LYS	1	0.924	1.093	25.507	-0.046	-0.046	0.000	0.000	0.000	0.000
35	T	988	LEU	0	-0.024	-0.135	30.889	-0.007	-0.007	0.000	0.000	0.000	0.000
36	T	988	LEU	0	-0.010	0.147	31.921	0.000	0.000	0.000	0.000	0.000	0.000
37	T	989	ARG	0	0.047	-0.134	34.082	0.000	0.000	0.000	0.000	0.000	0.000
38	T	989	ARG	1	0.922	1.108	34.597	-0.011	-0.011	0.000	0.000	0.000	0.000
39	T	990	PRO	0	0.010	-0.057	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
40	T	991	LYS	0	0.045	-0.019	37.485	0.000	0.000	0.000	0.000	0.000	0.000
41	T	991	LYS	1	0.847	1.047	33.261	-0.007	-0.007	0.000	0.000	0.000	0.000
42	T	992	ARG	0	0.118	-0.056	38.293	0.001	0.001	0.000	0.000	0.000	0.000
43	T	992	ARG	1	0.857	1.069	40.334	0.018	0.018	0.000	0.000	0.000	0.000
44	T	993	ASN	0	0.106	-0.094	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
45	T	993	ASN	0	-0.101	0.090	39.917	0.000	0.000	0.000	0.000	0.000	0.000
46	T	994	LYS	0	0.103	-0.098	39.781	0.002	0.002	0.000	0.000	0.000	0.000
47	T	994	LYS	1	0.782	1.042	36.441	0.040	0.040	0.000	0.000	0.000	0.000
48	T	995	LYS	0	0.053	-0.130	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
49	T	995	LYS	1	0.928	1.094	44.753	0.025	0.025	0.000	0.000	0.000	0.000
50	T	996	GLN	0	0.034	-0.075	40.746	-0.001	-0.001	0.000	0.000	0.000	0.000
51	T	996	GLN	0	-0.042	0.126	41.296	0.002	0.002	0.000	0.000	0.000	0.000
52	T	997	GLN	0	0.103	-0.115	36.285	0.004	0.004	0.000	0.000	0.000	0.000
53	T	997	GLN	0	-0.001	0.137	34.081	0.003	0.003	0.000	0.000	0.000	0.000
54	T	998	PRO	0	-0.023	-0.126	34.546	0.001	0.001	0.000	0.000	0.000	0.000
55	T	999	THR	0	0.058	0.078	35.461	-0.004	-0.004	0.000	0.000	0.000	0.000
56	T	999	THR	0	-0.043	0.041	36.796	0.001	0.001	0.000	0.000	0.000	0.000
57	T	1000	GLN	0	0.102	-0.099	33.407	-0.007	-0.007	0.000	0.000	0.000	0.000
58	T	1000	GLN	0	-0.034	0.120	33.727	0.001	0.001	0.000	0.000	0.000	0.000
59	T	1001	ALA	0	0.074	-0.092	31.298	0.006	0.006	0.000	0.000	0.000	0.000
60	T	1001	ALA	0	-0.082	0.097	30.807	-0.001	-0.001	0.000	0.000	0.000	0.000
61	T	1002	ALA	0	-0.098	-0.154	32.797	0.007	0.007	0.000	0.000	0.000	0.000
62	T	1002	ALA	0	0.081	0.062	32.704	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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