FMO DATABASE

FMODB ID: 24MQR

Calculation Name: 1C55-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1C55

Chain ID: A

ChEMBL ID:

UniProt ID: P59936

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	36
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-171614.624783
FMO2-HF: Nuclear repulsion	153532.824174
FMO2-HF: Total energy	-18081.800608
FMO2-MP2: Total energy	-18126.337756

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:TRP)

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

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.
35.959	38.711	0.001	-1.207	-1.545	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.934

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].
3	A	3	SER	0	0.059	0.026	3.773	-6.843	-4.761	-0.021	-1.019	-1.042
31	A	33	ASN	0	0.019	0.003	3.087	0.098	0.662	0.023	-0.186	-0.400
33	A	35	LYS	1	0.890	0.957	4.715	24.084	24.190	-0.001	-0.002	-0.103
4	A	4	THR	0	-0.009	-0.005	6.495	1.645	1.645	0.000	0.000	0.000
5	A	6	LEU	0	0.056	0.036	6.968	0.154	0.154	0.000	0.000	0.000
6	A	7	ASP	-1	-0.845	-0.919	6.492	-24.102	-24.102	0.000	0.000	0.000
7	A	8	LEU	0	0.004	0.014	7.525	0.834	0.834	0.000	0.000	0.000
8	A	9	ALA	0	0.009	0.000	9.444	-1.108	-1.108	0.000	0.000	0.000
9	A	10	CYS	0	-0.039	-0.019	10.527	-0.198	-0.198	0.000	0.000	0.000
10	A	11	GLY	0	0.062	0.022	12.649	0.219	0.219	0.000	0.000	0.000
11	A	12	ALA	0	0.025	0.026	16.342	0.533	0.533	0.000	0.000	0.000
12	A	13	SER	0	0.004	-0.012	17.540	-0.565	-0.565	0.000	0.000	0.000
13	A	14	ARG	1	0.922	0.962	18.525	10.833	10.833	0.000	0.000	0.000
14	A	15	GLU	-1	-0.850	-0.921	16.091	-13.502	-13.502	0.000	0.000	0.000
15	A	16	CYS	0	-0.005	0.001	7.632	-0.422	-0.422	0.000	0.000	0.000
16	A	17	TYR	0	-0.051	-0.025	15.487	-0.557	-0.557	0.000	0.000	0.000
17	A	18	ASP	-1	-0.845	-0.931	18.470	-12.393	-12.393	0.000	0.000	0.000
18	A	19	PRO	0	0.013	0.011	14.635	-0.042	-0.042	0.000	0.000	0.000
19	A	20	CYS	0	-0.021	0.009	9.228	1.040	1.040	0.000	0.000	0.000
20	A	21	PHE	0	-0.031	-0.020	15.752	-0.132	-0.132	0.000	0.000	0.000
21	A	22	LYS	1	0.928	0.954	18.497	12.359	12.359	0.000	0.000	0.000
22	A	23	ALA	0	-0.023	0.010	13.804	0.173	0.173	0.000	0.000	0.000
23	A	24	PHE	0	0.008	-0.019	9.958	-0.661	-0.661	0.000	0.000	0.000
24	A	25	GLY	0	0.017	0.036	16.157	0.186	0.186	0.000	0.000	0.000
25	A	26	ARG	1	0.915	0.941	18.686	16.391	16.391	0.000	0.000	0.000
26	A	27	ALA	0	0.020	0.015	17.974	-0.822	-0.822	0.000	0.000	0.000
27	A	28	HIS	0	0.003	-0.008	17.196	0.433	0.433	0.000	0.000	0.000
28	A	29	GLY	0	0.053	0.022	14.046	-1.190	-1.190	0.000	0.000	0.000
29	A	30	LYS	1	0.910	0.961	11.548	17.818	17.818	0.000	0.000	0.000
30	A	32	MET	0	-0.044	-0.031	6.974	-0.952	-0.952	0.000	0.000	0.000
32	A	34	ASN	0	0.021	0.003	6.331	-0.964	-0.964	0.000	0.000	0.000
34	A	37	ARG	1	0.963	0.981	5.409	33.981	33.981	0.000	0.000	0.000
35	A	39	TYR	0	-0.070	-0.025	11.594	-2.444	-2.444	0.000	0.000	0.000
36	A	40	THR	-1	-0.897	-0.940	13.881	-17.925	-17.925	0.000	0.000	0.000

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