FMO DATABASE

FMODB ID: 7Y87K

Calculation Name: 2KCO-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KCO

Chain ID: A

ChEMBL ID:

UniProt ID: Q980W3

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	133
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-727191.051828
FMO2-HF: Nuclear repulsion	676799.368795
FMO2-HF: Total energy	-50391.683033
FMO2-MP2: Total energy	-50541.477626

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.
53.6	55.36	-0.024	-0.81	-0.926	-0.003

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 : 0.862 / q_NPA : 0.913

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	PHE	0	0.011	0.024	3.840	4.761	6.521	-0.024	-0.810	-0.926	-0.003
4	A	4	TYR	0	-0.005	-0.010	4.845	-5.653	-5.653	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.008	0.010	7.277	2.353	2.353	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.031	0.020	11.042	-0.815	-0.815	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.015	-0.018	12.993	0.589	0.589	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.791	-0.879	15.911	-14.290	-14.290	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.042	-0.026	18.725	0.736	0.736	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.870	0.923	21.490	14.074	14.074	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.983	0.987	25.635	11.080	11.080	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.055	0.029	27.143	0.215	0.215	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.003	0.000	31.009	0.164	0.164	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.029	0.010	34.487	0.182	0.182	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.037	-0.017	36.561	0.185	0.185	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.004	0.006	38.886	0.215	0.215	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.931	0.959	42.025	7.545	7.545	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.041	0.039	45.104	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.926	0.957	48.713	6.293	6.293	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.008	-0.011	51.606	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.966	0.977	55.209	5.634	5.634	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.846	-0.917	58.346	-5.479	-5.479	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.941	0.973	60.922	5.241	5.241	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.937	0.979	64.685	4.687	4.687	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.823	0.906	63.621	4.973	4.973	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.047	0.005	66.193	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.838	-0.916	68.777	-4.738	-4.738	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.012	0.011	72.032	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.016	75.608	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.027	-0.022	78.365	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.017	0.022	82.028	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.002	-0.002	83.548	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.000	0.000	86.420	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.007	-0.007	87.671	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.003	0.003	91.783	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.033	0.010	94.855	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.042	-0.016	98.335	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.048	0.012	100.674	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.023	-0.010	103.356	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.907	-0.961	105.612	-3.050	-3.050	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.844	-0.914	106.182	-3.052	-3.052	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.014	-0.015	104.290	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.871	0.907	108.679	2.979	2.979	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.015	0.001	111.160	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.945	0.968	108.524	3.041	3.041	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.872	-0.913	112.782	-2.859	-2.859	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.943	0.967	114.604	2.834	2.834	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.074	-0.030	116.172	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.018	0.014	118.212	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.005	0.008	119.465	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.020	0.008	122.693	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.000	-0.002	125.539	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.028	0.001	127.698	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.898	0.958	130.037	2.500	2.500	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.042	0.023	133.873	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.970	0.978	135.581	2.410	2.410	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.030	0.022	138.852	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.939	0.962	141.733	2.278	2.278	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.036	0.019	143.087	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.004	0.000	146.536	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.047	0.020	149.272	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.026	-0.016	151.521	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.011	0.012	154.642	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.011	-0.025	157.482	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.001	-0.007	159.223	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.023	0.017	162.803	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.788	-0.900	165.451	-1.938	-1.938	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.018	-0.009	168.168	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.002	0.005	171.301	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.031	-0.003	168.523	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.004	0.002	169.473	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.035	0.011	164.528	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.020	-0.013	161.436	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.891	0.959	159.823	2.009	2.009	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.875	0.944	151.681	2.170	2.170	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.018	0.018	156.972	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.877	0.928	153.042	2.125	2.125	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.023	-0.009	154.927	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.042	-0.005	156.180	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.805	-0.923	157.317	-2.060	-2.060	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.030	-0.027	157.964	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.043	-0.015	161.406	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.802	-0.867	164.830	-1.931	-1.931	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.016	-0.004	163.063	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.005	0.015	160.456	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.072	0.024	161.849	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.009	0.004	156.696	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.865	0.926	157.252	2.059	2.059	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.798	-0.902	153.687	-2.110	-2.110	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.014	-0.012	151.471	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.014	0.005	153.672	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.945	0.971	153.508	2.110	2.110	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.925	0.972	148.074	2.202	2.202	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.034	0.030	150.867	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.035	-0.025	150.078	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.016	-0.012	153.962	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.001	0.009	157.770	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.954	0.969	160.235	1.982	1.982	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.020	-0.017	163.027	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.029	0.035	162.609	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.877	0.923	164.753	1.933	1.933	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.012	-0.010	158.763	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.961	0.996	162.283	2.002	2.002	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.027	-0.026	160.400	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.826	-0.923	156.631	-2.099	-2.099	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.028	0.005	161.220	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.055	0.022	164.291	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.039	-0.001	165.046	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.004	-0.004	164.452	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.007	0.011	166.199	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.012	0.010	160.443	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.000	-0.024	163.183	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.082	-0.046	159.400	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.991	1.006	155.381	2.105	2.105	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.003	-0.014	152.760	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.013	0.016	152.880	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.050	0.001	147.725	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.883	-0.933	147.688	-2.211	-2.211	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.003	0.009	148.940	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.058	-0.028	150.501	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.011	0.007	153.911	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.025	0.021	157.187	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.013	0.006	160.241	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.009	0.017	163.465	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.009	0.005	166.294	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.009	-0.011	168.799	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.799	0.887	170.507	1.943	1.943	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.019	0.017	173.518	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.932	-0.971	172.411	-1.911	-1.911	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.051	-0.036	171.880	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.038	0.018	173.006	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.773	0.868	170.607	1.905	1.905	0.000	0.000	0.000	0.000
133	A	133	SER	-1	-0.833	-0.891	173.560	-1.873	-1.873	0.000	0.000	0.000	0.000

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