FMO DATABASE

FMODB ID: YR1Z2

Calculation Name: 2IKD-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I917

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	53
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-262286.393219
FMO2-HF: Nuclear repulsion	239664.103543
FMO2-HF: Total energy	-22622.289676
FMO2-MP2: Total energy	-22683.359017

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:11:GLN)

Summations of interaction energy for fragment #1(A:11:GLN)

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.
6.503	13.298	3.791	-5.35	-5.236	-0.061

Interaction energy analysis for fragmet #1(A:11:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.915

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	13	CYS	0	-0.094	-0.040	3.167	-10.293	-8.065	0.093	-1.095	-1.226	-0.005
12	A	22	THR	0	-0.030	-0.014	3.721	-8.130	-7.917	0.001	-0.056	-0.157	0.000
13	A	23	CYS	0	-0.108	-0.060	2.799	6.115	7.652	0.135	-0.548	-1.124	-0.001
14	A	24	LYS	1	0.920	0.962	2.049	2.624	5.392	3.563	-3.645	-2.687	-0.055
15	A	25	SER	0	0.057	0.020	4.832	3.050	3.099	-0.001	-0.006	-0.042	0.000
4	A	14	THR	0	0.015	-0.001	5.444	2.696	2.696	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.033	0.034	9.193	-0.394	-0.394	0.000	0.000	0.000	0.000
6	A	16	PRO	0	0.084	0.028	11.266	0.905	0.905	0.000	0.000	0.000	0.000
7	A	17	ASN	0	-0.035	-0.023	14.463	1.268	1.268	0.000	0.000	0.000	0.000
8	A	18	ASN	0	-0.032	-0.011	13.362	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.856	-0.935	14.012	-18.148	-18.148	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.808	0.913	9.585	20.951	20.951	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.078	0.042	8.409	2.451	2.451	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.018	0.004	8.373	0.238	0.238	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.017	-0.012	11.110	1.840	1.840	0.000	0.000	0.000	0.000
18	A	28	GLN	0	0.031	0.009	7.419	-4.120	-4.120	0.000	0.000	0.000	0.000
19	A	29	CYS	0	-0.083	-0.030	7.392	5.775	5.775	0.000	0.000	0.000	0.000
20	A	30	ASP	-1	-0.809	-0.881	11.180	-19.407	-19.407	0.000	0.000	0.000	0.000
21	A	31	VAL	0	0.000	-0.021	13.700	1.332	1.332	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.054	0.018	12.748	0.980	0.980	0.000	0.000	0.000	0.000
23	A	33	SER	0	0.024	-0.001	14.077	1.126	1.126	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.926	0.977	16.275	16.485	16.485	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.031	-0.020	17.747	1.035	1.035	0.000	0.000	0.000	0.000
26	A	36	ILE	0	0.001	-0.002	16.239	0.958	0.958	0.000	0.000	0.000	0.000
27	A	37	SER	0	0.019	0.000	19.375	0.795	0.795	0.000	0.000	0.000	0.000
28	A	38	LYS	1	0.867	0.963	22.093	12.897	12.897	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.948	0.940	24.048	11.484	11.484	0.000	0.000	0.000	0.000
30	A	40	PRO	0	-0.019	0.013	24.791	0.252	0.252	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.953	0.966	20.327	13.964	13.964	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.027	0.001	24.018	0.577	0.577	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.048	0.016	23.398	-0.592	-0.592	0.000	0.000	0.000	0.000
34	A	44	GLN	0	0.031	0.001	23.027	-0.467	-0.467	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.831	-0.915	20.223	-14.577	-14.577	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.811	-0.904	18.696	-17.400	-17.400	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.872	0.938	18.396	14.371	14.371	0.000	0.000	0.000	0.000
38	A	48	PHE	0	0.003	0.004	17.716	-0.496	-0.496	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.056	-0.015	14.093	-1.373	-1.373	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.865	0.911	13.289	15.301	15.301	0.000	0.000	0.000	0.000
41	A	51	GLU	-1	-0.904	-0.936	13.679	-17.276	-17.276	0.000	0.000	0.000	0.000
42	A	52	SER	0	-0.038	-0.016	11.990	-0.421	-0.421	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.028	0.021	9.480	-3.379	-3.379	0.000	0.000	0.000	0.000
44	A	55	GLY	0	-0.009	-0.021	6.754	-3.072	-3.072	0.000	0.000	0.000	0.000
45	A	56	PHE	0	0.000	0.003	9.251	1.501	1.501	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.808	-0.890	12.274	-19.867	-19.867	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.008	-0.003	14.001	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	59	GLN	0	-0.042	-0.019	15.948	0.737	0.737	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.086	-0.044	10.392	-0.336	-0.336	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.003	0.009	11.163	-2.251	-2.251	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.912	0.937	5.717	38.973	38.973	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.013	0.000	7.579	3.419	3.419	0.000	0.000	0.000	0.000
53	A	66	PRO	-1	-0.818	-0.889	8.102	-35.256	-35.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLN)