FMO DATABASE

FMODB ID: 2MR8R

Calculation Name: 2KI2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KI2

Chain ID: A

ChEMBL ID:

UniProt ID: O25501

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-487564.618574
FMO2-HF: Nuclear repulsion	456459.138718
FMO2-HF: Total energy	-31105.479857
FMO2-MP2: Total energy	-31195.486347

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:MET)

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

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.
-204.159	-199.564	23.926	-14.437	-14.083	-0.159

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.740 / q_NPA : 0.847

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	ASN	0	0.010	-0.007	3.743	-6.819	-5.142	-0.012	-0.821	-0.845	-0.001
29	A	29	PHE	0	-0.002	0.003	2.824	-2.945	-0.844	1.294	-0.941	-2.453	-0.013
49	A	49	GLU	-1	-0.873	-0.917	3.079	-44.363	-43.908	0.047	-0.108	-0.394	-0.001
50	A	50	MET	0	0.002	0.001	3.530	3.595	4.164	0.009	-0.188	-0.389	-0.001
51	A	51	GLN	0	0.055	0.027	2.283	-23.515	-21.098	5.245	-3.807	-3.855	-0.037
52	A	52	GLU	-1	-0.811	-0.911	1.760	-121.230	-123.897	17.344	-8.560	-6.117	-0.106
53	A	53	GLU	-1	-0.961	-0.966	4.721	-22.249	-22.206	-0.001	-0.012	-0.030	0.000
4	A	4	ILE	0	0.029	0.025	6.160	2.137	2.137	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.021	0.012	9.377	0.892	0.892	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.009	-0.002	12.735	0.621	0.621	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.029	0.003	15.559	0.410	0.410	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.052	-0.051	19.199	0.089	0.089	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.031	0.015	17.017	0.188	0.188	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.001	-0.013	21.671	0.417	0.417	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.032	-0.032	23.507	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.024	0.007	23.744	-0.391	-0.391	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.000	0.027	22.108	0.314	0.314	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.071	0.012	20.754	0.255	0.255	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.016	0.024	16.813	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.876	-0.951	16.907	-16.699	-16.699	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.006	0.003	18.816	0.236	0.236	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.011	15.692	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.892	0.954	13.996	15.334	15.334	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.890	-0.934	14.090	-15.555	-15.555	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.012	0.009	16.168	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.027	-0.003	11.355	-0.612	-0.612	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.037	-0.017	11.211	-1.908	-1.908	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.050	-0.031	12.103	-1.242	-1.242	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.033	-0.021	13.911	0.264	0.264	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.032	0.023	10.383	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.903	0.956	7.736	21.210	21.210	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.020	-0.008	6.683	-3.509	-3.509	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.043	-0.027	5.614	5.305	5.305	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.040	0.023	7.798	-1.012	-1.012	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.902	0.961	10.756	21.012	21.012	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.032	0.021	13.484	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.043	0.005	16.616	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.003	-0.015	19.037	0.327	0.327	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.824	-0.939	22.802	-11.096	-11.096	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.899	0.955	23.178	12.664	12.664	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.890	-0.938	26.628	-9.485	-9.485	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.016	-0.009	29.769	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.812	0.909	26.108	10.809	10.809	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.990	1.014	25.832	9.902	9.902	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.011	0.018	21.438	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.922	0.955	22.974	11.202	11.202	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.006	0.006	22.445	0.028	0.028	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.015	-0.013	16.329	0.200	0.200	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.012	-0.017	15.337	0.523	0.523	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.017	0.006	8.110	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.010	-0.003	7.891	1.086	1.086	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.037	0.016	7.382	1.210	1.210	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.017	-0.017	5.174	2.952	2.952	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.009	-0.003	7.960	2.860	2.860	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.905	-0.961	10.452	-16.301	-16.301	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.042	-0.023	10.579	1.604	1.604	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.015	10.585	0.927	0.927	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.043	0.031	14.008	1.494	1.494	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.864	0.930	16.210	17.214	17.214	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.078	-0.008	15.123	0.824	0.824	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.909	-0.938	17.115	-15.590	-15.590	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.017	-0.018	19.023	1.062	1.062	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.051	-0.025	22.799	0.511	0.511	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.823	-0.898	23.639	-13.114	-13.114	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.010	-0.020	24.675	0.479	0.479	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.015	0.000	24.660	-0.451	-0.451	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.043	0.022	21.468	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.824	0.894	21.684	12.713	12.713	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.023	-0.017	20.629	0.092	0.092	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.003	0.003	18.953	-0.649	-0.649	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.980	0.990	19.856	12.867	12.867	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.043	-0.017	13.766	-0.258	-0.258	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.035	0.012	14.257	1.054	1.054	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.921	-0.961	10.263	-25.620	-25.620	0.000	0.000	0.000	0.000
77	A	77	ALA	-1	-0.982	-0.988	9.401	-25.340	-25.340	0.000	0.000	0.000	0.000

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