FMO DATABASE

FMODB ID: QLYJY

Calculation Name: 1UT3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UT3

Chain ID: A

ChEMBL ID:

UniProt ID: P83430

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	35
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-170552.235349
FMO2-HF: Nuclear repulsion	153607.909135
FMO2-HF: Total energy	-16944.326214
FMO2-MP2: Total energy	-16989.160209

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:SER)

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

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.
190.245	195.215	4.187	-3.827	-5.332	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.925

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].
3	A	3	GLY	0	0.041	0.029	3.885	6.548	8.094	-0.009	-0.747	-0.790	-0.002
4	A	4	LEU	0	0.010	0.014	3.055	1.499	2.368	0.030	-0.246	-0.654	-0.002
5	A	5	CYS	0	-0.105	-0.049	5.223	6.961	7.047	-0.002	-0.004	-0.080	0.000
12	A	12	CYS	0	-0.031	0.001	4.128	-7.129	-6.831	0.000	-0.095	-0.203	0.000
27	A	28	SER	0	0.033	-0.010	2.483	-28.070	-25.734	4.148	-2.918	-3.567	-0.033
28	A	29	ARG	1	0.956	0.991	3.481	31.996	31.831	0.020	0.183	-0.038	0.000
6	A	6	ARG	1	0.938	0.955	7.258	31.366	31.366	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.038	0.030	9.403	2.240	2.240	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.961	0.990	12.096	18.560	18.560	0.000	0.000	0.000	0.000
9	A	9	ARG	1	1.012	0.996	14.349	17.668	17.668	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.018	0.004	11.321	0.845	0.845	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.006	-0.022	10.837	-1.605	-1.605	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.028	0.020	8.776	1.712	1.712	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.962	0.966	10.125	18.389	18.389	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.043	0.028	10.753	1.780	1.780	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.987	0.985	12.163	15.098	15.098	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.049	-0.002	8.985	0.949	0.949	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.978	0.985	15.554	18.134	18.134	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.103	0.046	18.625	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.079	0.066	21.247	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.075	-0.078	16.676	-0.746	-0.746	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.079	0.056	16.723	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.002	-0.022	12.887	-1.158	-1.158	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.001	0.007	11.391	0.176	0.176	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.065	0.032	9.104	-0.284	-0.284	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.900	0.963	6.201	34.824	34.824	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.087	0.029	6.227	2.286	2.286	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.048	-0.003	5.664	2.014	2.014	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.113	0.051	6.865	-3.667	-3.667	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.968	0.987	12.761	16.835	16.835	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.880	0.952	15.297	15.939	15.939	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.017	-0.009	18.863	-0.333	-0.333	0.000	0.000	0.000	0.000
35	A	38	TRP	-1	-0.857	-0.912	21.574	-12.036	-12.036	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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