FMO DATABASE

FMODB ID: KV923

Calculation Name: 1TYK-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TYK

Chain ID: A

ChEMBL ID:

UniProt ID: Q7YT39

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	31
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-150193.301814
FMO2-HF: Nuclear repulsion	134585.551122
FMO2-HF: Total energy	-15607.750692
FMO2-MP2: Total energy	-15648.589411

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:1:GLY)

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

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.
52.431	53.727	-0.009	-0.408	-0.881	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.912

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	3	LEU	0	0.031	0.013	3.828	3.355	4.173	-0.007	-0.356	-0.455	-0.001
4	A	4	GLU	-1	-0.886	-0.949	4.501	-47.194	-46.997	-0.001	-0.016	-0.181	0.000
17	A	18	ARG	1	0.875	0.949	4.366	40.602	40.883	-0.001	-0.036	-0.245	0.000
5	A	5	PHE	0	0.029	-0.003	6.503	2.885	2.885	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.004	0.022	9.820	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.010	-0.021	6.769	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.988	0.993	11.055	16.475	16.475	0.000	0.000	0.000	0.000
9	A	9	CYS	0	0.022	0.011	11.024	-0.353	-0.353	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.012	-0.007	12.710	2.192	2.192	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.028	-0.010	14.305	-1.078	-1.078	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.009	-0.002	16.642	0.415	0.415	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.824	-0.912	13.060	-21.988	-21.988	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.824	-0.902	9.432	-29.492	-29.492	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.826	0.891	7.756	25.847	25.847	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.067	-0.021	6.194	-4.234	-4.234	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.062	0.015	5.477	3.372	3.372	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.871	0.954	8.843	31.677	31.677	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.053	-0.009	6.507	0.812	0.812	0.000	0.000	0.000	0.000
21	A	22	LYS	1	1.003	1.000	9.752	17.418	17.418	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.005	0.015	13.738	1.551	1.551	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.960	0.961	16.819	12.583	12.583	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.030	-0.002	19.203	0.654	0.654	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.057	0.017	15.871	0.457	0.457	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.914	0.965	17.509	14.099	14.099	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.036	0.022	14.180	-0.585	-0.585	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.013	-0.019	11.591	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.010	-0.018	11.772	-2.140	-2.140	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.037	-0.016	13.766	1.010	1.010	0.000	0.000	0.000	0.000
31	A	34	PHE	-1	-0.877	-0.916	15.597	-15.666	-15.666	0.000	0.000	0.000	0.000

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