FMO DATABASE

FMODB ID: L79G9

Calculation Name: 3LK3-T-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LK3

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	OptAll
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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-170428.429176
FMO2-HF: Nuclear repulsion	150647.615624
FMO2-HF: Total energy	-19780.813552
FMO2-MP2: Total energy	-19838.457751

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:971:ILE)

Summations of interaction energy for fragment #1(T:971:ILE)

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.
-2.955	0.11	-0.008	-1.794	-1.264	0.007

Interaction energy analysis for fragmet #1(T:971:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.129 / q_NPA : 0.029

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	972	SER	0	-0.023	0.078	3.457	0.235	0.778	0.007	-0.260	-0.290	0.001
5	T	973	GLU	0	0.121	-0.100	3.889	-2.749	-0.227	-0.015	-1.534	-0.974	0.006
6	T	973	GLU	-1	-1.007	-0.850	8.446	-1.290	-1.290	0.000	0.000	0.000	0.000
7	T	974	LEU	0	-0.045	-0.138	7.345	0.243	0.243	0.000	0.000	0.000	0.000
8	T	974	LEU	0	-0.048	0.109	5.737	0.098	0.098	0.000	0.000	0.000	0.000
9	T	975	PRO	0	0.009	-0.111	8.916	0.014	0.014	0.000	0.000	0.000	0.000
10	T	976	SER	0	0.036	0.030	12.641	-0.026	-0.026	0.000	0.000	0.000	0.000
11	T	976	SER	0	-0.057	0.031	14.764	0.019	0.019	0.000	0.000	0.000	0.000
12	T	977	GLU	0	0.085	-0.091	15.641	-0.004	-0.004	0.000	0.000	0.000	0.000
13	T	977	GLU	-1	-1.016	-0.853	17.513	-0.249	-0.249	0.000	0.000	0.000	0.000
14	T	978	GLU	0	0.059	-0.135	18.854	0.049	0.049	0.000	0.000	0.000	0.000
15	T	978	GLU	-1	-0.937	-0.797	17.700	-0.476	-0.476	0.000	0.000	0.000	0.000
16	T	979	GLY	0	-0.020	-0.096	20.550	0.027	0.027	0.000	0.000	0.000	0.000
17	T	980	LYS	0	0.000	-0.036	22.170	-0.006	-0.006	0.000	0.000	0.000	0.000
18	T	980	LYS	1	0.856	1.062	24.177	0.236	0.236	0.000	0.000	0.000	0.000
19	T	981	LYS	0	0.234	-0.045	20.290	0.002	0.002	0.000	0.000	0.000	0.000
20	T	981	LYS	1	0.766	1.037	20.003	0.343	0.343	0.000	0.000	0.000	0.000
21	T	982	LEU	0	0.047	-0.107	21.062	0.037	0.037	0.000	0.000	0.000	0.000
22	T	982	LEU	0	-0.009	0.137	20.837	0.002	0.002	0.000	0.000	0.000	0.000
23	T	983	GLU	0	0.022	-0.137	22.971	-0.033	-0.033	0.000	0.000	0.000	0.000
24	T	983	GLU	-1	-0.986	-0.843	26.372	-0.228	-0.228	0.000	0.000	0.000	0.000
25	T	984	HIS	0	0.049	-0.083	25.590	0.009	0.009	0.000	0.000	0.000	0.000
26	T	984	HIS	0	-0.026	0.096	21.424	0.010	0.010	0.000	0.000	0.000	0.000
27	T	985	PHE	0	0.173	-0.090	26.798	-0.004	-0.004	0.000	0.000	0.000	0.000
28	T	985	PHE	0	-0.009	0.137	31.159	0.001	0.001	0.000	0.000	0.000	0.000
29	T	986	THR	0	0.013	-0.087	29.580	0.014	0.014	0.000	0.000	0.000	0.000
30	T	986	THR	0	-0.029	0.065	27.792	-0.003	-0.003	0.000	0.000	0.000	0.000
31	T	987	LYS	0	0.060	-0.095	28.111	0.013	0.013	0.000	0.000	0.000	0.000
32	T	987	LYS	1	0.808	1.027	23.611	0.345	0.345	0.000	0.000	0.000	0.000
33	T	988	LEU	0	0.028	-0.089	29.381	-0.003	-0.003	0.000	0.000	0.000	0.000
34	T	988	LEU	0	-0.047	0.113	30.163	0.000	0.000	0.000	0.000	0.000	0.000
35	T	989	ARG	0	0.056	-0.107	32.754	0.013	0.013	0.000	0.000	0.000	0.000
36	T	989	ARG	1	0.886	1.073	32.697	0.176	0.176	0.000	0.000	0.000	0.000
37	T	990	PRO	0	0.018	-0.088	34.919	-0.004	-0.004	0.000	0.000	0.000	0.000
38	T	991	LYS	0	0.138	0.024	35.494	-0.001	-0.001	0.000	0.000	0.000	0.000
39	T	991	LYS	1	0.828	1.071	33.319	0.175	0.175	0.000	0.000	0.000	0.000
40	T	992	ARG	0	0.084	-0.098	36.257	0.005	0.005	0.000	0.000	0.000	0.000
41	T	992	ARG	1	0.882	1.088	38.298	0.119	0.119	0.000	0.000	0.000	0.000
42	T	993	ASN	0	0.072	-0.076	37.163	-0.006	-0.006	0.000	0.000	0.000	0.000
43	T	993	ASN	0	-0.071	0.074	36.786	-0.008	-0.008	0.000	0.000	0.000	0.000
44	T	994	LYS	0	0.017	-0.138	38.135	0.006	0.006	0.000	0.000	0.000	0.000
45	T	994	LYS	1	0.890	1.067	33.175	0.157	0.157	0.000	0.000	0.000	0.000
46	T	995	LYS	0	0.041	-0.106	39.246	-0.004	-0.004	0.000	0.000	0.000	0.000
47	T	995	LYS	1	0.927	1.094	42.730	0.094	0.094	0.000	0.000	0.000	0.000
48	T	996	GLN	0	0.119	-0.075	38.810	0.002	0.002	0.000	0.000	0.000	0.000
49	T	996	GLN	0	-0.033	0.132	38.211	-0.005	-0.005	0.000	0.000	0.000	0.000
50	T	997	GLN	0	-0.018	-0.147	34.225	0.000	0.000	0.000	0.000	0.000	0.000
51	T	997	GLN	0	0.015	0.143	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
52	T	998	PRO	0	-0.002	-0.113	31.881	0.007	0.007	0.000	0.000	0.000	0.000
53	T	999	THR	0	0.073	0.036	32.416	-0.010	-0.010	0.000	0.000	0.000	0.000
54	T	999	THR	0	0.009	0.090	33.802	0.003	0.003	0.000	0.000	0.000	0.000
55	T	1000	GLN	0	0.006	-0.113	30.364	-0.003	-0.003	0.000	0.000	0.000	0.000
56	T	1000	GLN	0	-0.035	0.114	31.428	0.006	0.006	0.000	0.000	0.000	0.000
57	T	1001	ALA	0	0.091	-0.100	27.869	0.006	0.006	0.000	0.000	0.000	0.000
58	T	1001	ALA	0	-0.057	0.115	27.250	-0.004	-0.004	0.000	0.000	0.000	0.000
59	T	1002	ALA	0	0.042	-0.130	29.345	-0.006	-0.006	0.000	0.000	0.000	0.000
60	T	1002	ALA	0	-0.055	0.126	30.765	0.000	0.000	0.000	0.000	0.000	0.000
61	T	1003	VAL	0	0.015	-0.108	32.116	0.001	0.001	0.000	0.000	0.000	0.000
62	T	1003	VAL	0	-0.052	0.097	34.733	0.000	0.000	0.000	0.000	0.000	0.000
63	T	1004	CYS	0	-0.036	-0.106	35.798	0.001	0.001	0.000	0.000	0.000	0.000
64	T	1004	CYS	0	0.057	0.034	36.771	0.001	0.001	0.000	0.000	0.000	0.000
65	T	1021	ARG	0	0.118	0.006	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
66	T	1021	ARG	1	0.758	0.976	35.193	0.070	0.070	0.000	0.000	0.000	0.000
67	T	1022	VAL	0	-0.045	-0.051	33.362	0.007	0.007	0.000	0.000	0.000	0.000
68	T	1022	VAL	0	-0.078	0.078	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
69	T	1023	ASP	0	0.138	-0.132	30.624	-0.002	-0.002	0.000	0.000	0.000	0.000
70	T	1023	ASP	-1	-1.004	-0.893	30.286	-0.108	-0.108	0.000	0.000	0.000	0.000
71	T	1024	GLU	0	0.135	-0.079	31.261	-0.001	-0.001	0.000	0.000	0.000	0.000
72	T	1024	GLU	-1	-0.931	-0.789	35.426	-0.060	-0.060	0.000	0.000	0.000	0.000
73	T	1025	GLY	0	-0.005	-0.101	32.470	-0.003	-0.003	0.000	0.000	0.000	0.000
74	T	1026	VAL	0	0.052	-0.014	28.598	0.007	0.007	0.000	0.000	0.000	0.000
75	T	1026	VAL	0	-0.082	0.093	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
76	T	1027	ASP	0	0.095	-0.097	26.840	-0.008	-0.008	0.000	0.000	0.000	0.000
77	T	1027	ASP	-1	-0.977	-0.836	26.720	-0.087	-0.087	0.000	0.000	0.000	0.000
78	T	1028	GLU	0	0.076	-0.121	27.146	0.004	0.004	0.000	0.000	0.000	0.000
79	T	1028	GLU	-1	-0.926	-0.822	31.063	-0.060	-0.060	0.000	0.000	0.000	0.000
80	T	1029	PHE	0	0.085	-0.073	27.710	0.014	0.014	0.000	0.000	0.000	0.000
81	T	1029	PHE	0	-0.125	0.077	24.154	0.000	0.000	0.000	0.000	0.000	0.000
82	T	1030	PHE	0	-0.007	-0.104	23.603	0.007	0.007	0.000	0.000	0.000	0.000
83	T	1030	PHE	0	-0.109	0.077	21.657	-0.009	-0.009	0.000	0.000	0.000	0.000
84	T	1031	THR	0	0.009	-0.124	23.470	0.003	0.003	0.000	0.000	0.000	0.000
85	T	1031	THR	0	-0.042	0.073	24.864	0.005	0.005	0.000	0.000	0.000	0.000
86	T	1032	LYS	0	0.061	-0.114	26.016	0.017	0.017	0.000	0.000	0.000	0.000
87	T	1032	LYS	1	0.810	1.058	30.060	-0.009	-0.009	0.000	0.000	0.000	0.000
88	T	1033	LYS	0	0.108	-0.082	27.305	-0.005	-0.005	0.000	0.000	0.000	0.000
89	T	1033	LYS	1	0.839	1.052	24.998	-0.070	-0.070	0.000	0.000	0.000	0.000
90	T	1034	VAL	0	0.023	-0.125	28.529	-0.002	-0.002	0.000	0.000	0.000	0.000
91	T	1034	VAL	0	-0.016	0.123	29.467	0.001	0.001	0.000	0.000	0.000	0.000
92	T	1035	THR	0	-0.035	-0.131	29.737	-0.005	-0.005	0.000	0.000	0.000	0.000
93	T	1035	THR	0	0.075	0.075	29.056	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:971:ILE)