FMO DATABASE

FMODB ID: RQG38

Calculation Name: 1T2K-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T2K

Chain ID: D

ChEMBL ID:

UniProt ID: P15336

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-259358.400183
FMO2-HF: Nuclear repulsion	235052.309591
FMO2-HF: Total energy	-24306.090592
FMO2-MP2: Total energy	-24378.927716

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(A:336:LYS)

Summations of interaction energy for fragment #1(A:336:LYS)

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.
374.612	378.292	0.578	-1.229	-3.029	-0.005

Interaction energy analysis for fragmet #1(A:336:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.920 / q_NPA : 1.947

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	338	ARG	1	1.040	1.017	3.908	68.138	70.095	-0.013	-0.861	-1.083	-0.002
4	A	339	LYS	1	1.044	1.011	2.536	96.840	98.266	0.592	-0.338	-1.680	-0.003
5	A	340	PHE	0	0.008	0.024	4.387	4.807	5.104	-0.001	-0.030	-0.266	0.000
6	A	341	LEU	0	-0.007	-0.005	5.612	7.663	7.663	0.000	0.000	0.000	0.000
7	A	342	GLU	-1	-0.921	-0.961	7.434	-60.385	-60.385	0.000	0.000	0.000	0.000
8	A	343	ARG	1	0.976	0.979	5.538	67.166	67.166	0.000	0.000	0.000	0.000
9	A	344	ASN	0	0.029	0.019	9.316	5.575	5.575	0.000	0.000	0.000	0.000
10	A	345	ARG	1	0.992	1.005	11.529	49.662	49.662	0.000	0.000	0.000	0.000
11	A	346	ALA	0	0.010	0.004	12.187	2.889	2.889	0.000	0.000	0.000	0.000
12	A	347	ALA	0	-0.021	-0.024	13.269	2.787	2.787	0.000	0.000	0.000	0.000
13	A	348	ALA	0	0.054	0.013	14.967	2.379	2.379	0.000	0.000	0.000	0.000
14	A	349	SER	0	-0.031	0.001	17.124	2.454	2.454	0.000	0.000	0.000	0.000
15	A	350	ARG	1	0.997	0.993	13.943	37.821	37.821	0.000	0.000	0.000	0.000
16	A	351	SER	0	-0.056	-0.012	19.086	1.813	1.813	0.000	0.000	0.000	0.000
17	A	352	ARG	1	0.972	0.975	18.937	29.883	29.883	0.000	0.000	0.000	0.000
18	A	353	GLN	0	0.056	0.034	22.640	0.916	0.916	0.000	0.000	0.000	0.000
19	A	354	LYS	1	0.973	0.989	22.304	26.415	26.415	0.000	0.000	0.000	0.000
20	A	355	ARG	1	0.966	0.977	25.221	22.131	22.131	0.000	0.000	0.000	0.000
21	A	356	LYS	1	0.977	0.997	27.038	21.283	21.283	0.000	0.000	0.000	0.000
22	A	357	VAL	0	0.025	0.011	28.154	0.670	0.670	0.000	0.000	0.000	0.000
23	A	358	TRP	0	-0.024	-0.008	29.497	0.467	0.467	0.000	0.000	0.000	0.000
24	A	359	VAL	0	-0.010	-0.003	31.362	0.449	0.449	0.000	0.000	0.000	0.000
25	A	360	GLN	0	0.061	0.021	32.133	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	361	SER	0	-0.032	-0.004	34.041	0.692	0.692	0.000	0.000	0.000	0.000
27	A	362	LEU	0	-0.020	-0.009	35.585	0.443	0.443	0.000	0.000	0.000	0.000
28	A	363	GLU	-1	-0.897	-0.957	36.945	-16.518	-16.518	0.000	0.000	0.000	0.000
29	A	364	LYS	1	0.836	0.903	38.514	14.896	14.896	0.000	0.000	0.000	0.000
30	A	365	LYS	1	0.949	0.987	39.923	15.016	15.016	0.000	0.000	0.000	0.000
31	A	366	ALA	0	0.022	0.012	41.677	0.372	0.372	0.000	0.000	0.000	0.000
32	A	367	GLU	-1	-0.866	-0.932	42.916	-14.052	-14.052	0.000	0.000	0.000	0.000
33	A	368	ASP	-1	-0.879	-0.934	43.672	-13.785	-13.785	0.000	0.000	0.000	0.000
34	A	369	LEU	0	-0.051	-0.030	45.160	0.284	0.284	0.000	0.000	0.000	0.000
35	A	370	SER	0	-0.029	-0.018	47.390	0.339	0.339	0.000	0.000	0.000	0.000
36	A	371	SER	0	-0.007	0.002	49.148	0.393	0.393	0.000	0.000	0.000	0.000
37	A	372	LEU	0	0.020	0.007	50.252	0.235	0.235	0.000	0.000	0.000	0.000
38	A	373	ASN	0	-0.059	-0.033	51.781	0.346	0.346	0.000	0.000	0.000	0.000
39	A	374	GLY	0	0.043	0.021	53.653	0.237	0.237	0.000	0.000	0.000	0.000
40	A	375	GLN	0	0.017	0.010	54.197	0.176	0.176	0.000	0.000	0.000	0.000
41	A	376	LEU	0	0.045	0.037	55.150	0.240	0.240	0.000	0.000	0.000	0.000
42	A	377	GLN	0	-0.007	0.004	57.747	0.383	0.383	0.000	0.000	0.000	0.000
43	A	378	SER	0	-0.063	-0.023	59.721	0.247	0.247	0.000	0.000	0.000	0.000
44	A	379	GLU	-1	-0.866	-0.950	58.421	-10.573	-10.573	0.000	0.000	0.000	0.000
45	A	380	VAL	0	-0.014	-0.010	61.506	0.217	0.217	0.000	0.000	0.000	0.000
46	A	381	THR	0	-0.065	-0.043	63.743	0.218	0.218	0.000	0.000	0.000	0.000
47	A	382	LEU	0	0.004	-0.004	65.479	0.183	0.183	0.000	0.000	0.000	0.000
48	A	383	LEU	0	0.031	0.011	65.087	0.174	0.174	0.000	0.000	0.000	0.000
49	A	384	ARG	1	0.908	0.955	66.309	9.566	9.566	0.000	0.000	0.000	0.000
50	A	385	ASN	0	-0.012	0.002	69.727	0.142	0.142	0.000	0.000	0.000	0.000
51	A	386	GLU	-1	-0.924	-0.955	70.660	-8.627	-8.627	0.000	0.000	0.000	0.000
52	A	387	VAL	0	0.000	-0.008	70.924	0.142	0.142	0.000	0.000	0.000	0.000
53	A	388	ALA	0	-0.043	-0.020	73.496	0.127	0.127	0.000	0.000	0.000	0.000
54	A	389	GLN	0	-0.004	-0.006	75.627	0.053	0.053	0.000	0.000	0.000	0.000
55	A	390	LEU	0	-0.003	0.005	75.787	0.137	0.137	0.000	0.000	0.000	0.000
56	A	391	LYS	1	0.936	0.957	77.340	8.296	8.296	0.000	0.000	0.000	0.000
57	A	392	GLN	0	-0.013	-0.006	79.080	0.013	0.013	0.000	0.000	0.000	0.000
58	A	393	LEU	0	-0.005	-0.005	81.315	0.077	0.077	0.000	0.000	0.000	0.000
59	A	394	LEU	0	-0.028	-0.017	79.955	0.085	0.085	0.000	0.000	0.000	0.000
60	A	395	LEU	0	-0.100	-0.044	81.006	0.023	0.023	0.000	0.000	0.000	0.000
61	A	396	ALA	-1	-0.950	-0.947	83.513	-7.400	-7.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:336:LYS)