FMO DATABASE

FMODB ID: 3K2RL

Calculation Name: 2KCP-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KCP

Chain ID: A

ChEMBL ID:

UniProt ID: O26309

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-611476.367898
FMO2-HF: Nuclear repulsion	573622.412219
FMO2-HF: Total energy	-37853.955679
FMO2-MP2: Total energy	-37967.183567

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:GLY)

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

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.
157.251	158.344	-0.004	-0.418	-0.671	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.914

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

Sort

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	ARG	1	0.943	0.973	3.815	59.277	60.370	-0.004	-0.418	-0.671	-0.001
4	A	4	ARG	1	0.962	0.982	5.967	35.372	35.372	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.038	0.019	7.568	3.348	3.348	0.000	0.000	0.000	0.000
6	A	6	ARG	1	1.007	0.980	10.660	18.844	18.844	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.005	0.016	10.423	1.103	1.103	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.026	-0.009	14.287	0.729	0.729	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.954	0.982	15.882	17.443	17.443	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.040	0.014	20.573	0.235	0.235	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.972	0.978	23.861	11.688	11.688	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.008	-0.005	25.987	0.078	0.078	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.038	0.032	29.823	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.021	-0.016	33.065	0.095	0.095	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.018	0.006	35.610	0.137	0.137	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.833	0.925	39.418	7.204	7.204	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.020	0.011	40.766	0.150	0.150	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.921	0.952	43.321	6.335	6.335	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.001	0.006	46.060	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.045	-0.034	46.789	0.181	0.181	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.011	0.007	42.802	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.770	-0.856	42.698	-7.590	-7.590	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.080	-0.054	44.610	0.242	0.242	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.889	0.929	39.558	7.642	7.642	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.039	-0.022	47.190	0.114	0.114	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.015	-0.010	46.560	-0.218	-0.218	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.009	-0.010	48.296	0.190	0.190	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.020	0.006	49.143	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.760	-0.863	50.129	-6.229	-6.229	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.027	-0.014	52.061	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.797	-0.856	53.226	-5.599	-5.599	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.081	-0.064	49.563	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.017	0.017	50.608	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.828	0.921	45.436	6.685	6.685	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.021	46.232	0.151	0.151	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.921	-0.965	43.023	-7.526	-7.526	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.033	-0.017	41.940	0.151	0.151	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.014	0.020	43.981	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.914	-0.971	43.428	-7.199	-7.199	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.052	-0.033	46.974	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.910	0.966	48.733	6.328	6.328	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.037	0.019	52.041	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.015	-0.017	54.749	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.008	-0.011	56.979	0.086	0.086	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.742	-0.827	60.099	-5.080	-5.080	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.026	-0.023	61.903	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.004	0.013	63.564	0.097	0.097	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.032	0.012	66.871	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.038	-0.023	69.740	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.019	0.003	66.142	0.044	0.044	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.071	0.033	69.049	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.067	-0.023	66.111	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.050	0.017	68.178	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.798	0.892	64.100	4.888	4.888	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.976	0.978	63.885	4.907	4.907	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.017	-0.014	59.380	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.003	0.024	59.101	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.067	0.028	54.433	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.037	-0.033	58.528	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.926	0.957	60.719	4.944	4.944	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.015	-0.007	61.392	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.027	-0.008	60.870	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.005	-0.002	58.890	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.031	-0.008	54.100	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.811	-0.913	54.011	-5.803	-5.803	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.012	-0.025	49.947	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.008	-0.005	45.465	0.084	0.084	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	-0.005	46.346	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.040	0.046	49.979	0.079	0.079	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.016	0.011	53.621	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.028	0.014	52.244	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.849	0.943	55.722	5.234	5.234	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.001	56.441	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.029	56.047	0.114	0.114	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.013	-0.009	55.133	0.085	0.085	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.935	0.957	56.615	5.160	5.160	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.010	0.008	53.843	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.026	0.005	51.853	0.069	0.069	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.001	0.013	51.920	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.833	-0.899	46.239	-7.087	-7.087	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.003	-0.002	47.135	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.005	-0.005	46.671	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.020	0.008	49.180	0.168	0.168	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.051	0.026	50.542	-0.208	-0.208	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.033	0.010	52.640	0.164	0.164	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.019	53.375	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.008	0.006	51.359	0.076	0.076	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.070	-0.034	54.785	0.070	0.070	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.784	0.849	57.342	5.521	5.521	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.843	-0.927	60.225	-5.037	-5.037	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.048	-0.019	59.257	0.093	0.093	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.858	-0.942	61.756	-5.116	-5.116	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.019	-0.010	54.877	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.850	0.939	59.074	4.996	4.996	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.015	-0.002	54.691	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.029	0.019	59.655	0.098	0.098	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.040	-0.011	60.863	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.036	0.023	58.011	0.382	0.382	0.000	0.000	0.000	0.000

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