FMO DATABASE

FMODB ID: 5GY4Z

Calculation Name: 6TCL-A-Other547

Preferred Name:

Target Type:

Ligand 3-letter code: AJP | CLA | CL0 | DGD | ECH | BCR | LMG | LHG | PQN | SF4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6TCL

Chain ID: A

ChEMBL ID:

UniProt ID: P58576

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	-93029.984818
FMO2-HF: Nuclear repulsion	81511.261458
FMO2-HF: Total energy	-11518.72336
FMO2-MP2: Total energy	-11553.461033

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-18.767	-16.651	-0.016	-1.148	-0.952	-0.005

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.908

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	4	ILE	0	-0.010	0.000	3.399	-9.446	-7.330	-0.016	-1.148	-0.952	-0.005
4	A	5	SER	0	0.002	-0.012	6.160	1.520	1.520	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.828	-0.927	8.119	-26.482	-26.482	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.020	-0.002	11.388	1.429	1.429	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.023	0.031	8.743	-1.156	-1.156	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.020	0.020	10.474	1.194	1.194	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.009	-0.003	13.172	1.461	1.461	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.010	0.007	15.508	1.176	1.176	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.003	-0.003	14.962	1.034	1.034	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.009	-0.008	16.918	0.990	0.990	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.001	0.001	19.157	0.927	0.927	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.014	-0.010	19.906	0.766	0.766	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.003	-0.004	20.559	0.676	0.676	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.000	0.003	22.453	0.610	0.610	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.012	0.006	25.371	0.611	0.611	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.005	-0.010	23.995	0.494	0.494	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.039	0.033	26.881	0.375	0.375	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.002	0.000	28.555	0.435	0.435	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.041	-0.027	29.539	0.449	0.449	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.027	0.018	30.378	0.331	0.331	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.000	0.009	32.318	0.239	0.239	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.967	0.988	34.512	9.162	9.162	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.003	0.004	34.327	0.237	0.237	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.005	-0.006	35.994	0.232	0.232	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.051	-0.049	37.836	0.249	0.249	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.892	-0.929	40.097	-7.239	-7.239	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.032	-0.033	38.409	0.162	0.162	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.085	-0.029	42.265	0.089	0.089	0.000	0.000	0.000	0.000
31	A	32	LYS	0	-0.099	-0.031	44.097	0.708	0.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)