FMO DATABASE

FMODB ID: KV2J3

Calculation Name: 2CO9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2CO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q66JW3

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-585047.409993
FMO2-HF: Nuclear repulsion	546832.884505
FMO2-HF: Total energy	-38214.525488
FMO2-MP2: Total energy	-38327.557747

3D Structure

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.
108.604	109.626	-0.013	-0.427	-0.582	-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 : 0.887 / q_NPA : 0.933

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	SER	0	0.032	0.008	3.847	4.334	5.356	-0.013	-0.427	-0.582	-0.001
4	A	4	GLY	0	-0.007	0.015	6.905	0.988	0.988	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.037	0.016	10.419	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.022	-0.016	12.549	1.377	1.377	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.087	0.048	15.995	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.965	0.964	18.116	12.932	12.932	0.000	0.000	0.000	0.000
9	A	9	LYS	1	1.005	1.011	19.309	13.069	13.069	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.957	0.995	16.669	17.541	17.541	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.894	0.944	17.081	17.434	17.434	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.949	0.958	19.984	12.363	12.363	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.954	0.968	20.953	13.842	13.842	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.820	-0.899	21.425	-14.252	-14.252	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.015	0.006	23.739	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.033	-0.025	22.306	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.910	-0.955	24.655	-10.024	-10.024	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.056	-0.005	25.576	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.061	0.014	26.545	0.526	0.526	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.945	0.980	29.039	8.617	8.617	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.022	0.004	29.744	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.008	-0.005	31.305	0.366	0.366	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.041	0.006	33.706	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.025	0.012	35.937	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.049	0.029	36.251	-0.211	-0.211	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.034	0.004	35.161	-0.127	-0.127	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.040	30.007	-0.332	-0.332	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.060	0.033	31.691	-0.324	-0.324	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.003	0.016	33.426	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.794	0.885	25.206	11.936	11.936	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.838	-0.901	27.648	-12.089	-12.089	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.006	-0.003	29.685	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.013	-0.002	29.915	0.203	0.203	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.038	-0.013	27.202	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.044	0.026	29.302	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.000	0.014	30.929	0.164	0.164	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.940	0.962	29.672	10.604	10.604	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.051	-0.018	29.113	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.026	-0.012	29.782	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.022	-0.008	32.418	0.317	0.317	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.025	-0.019	31.730	0.072	0.072	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.008	-0.005	33.613	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.023	0.038	36.612	0.212	0.212	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.044	0.013	36.447	-0.330	-0.330	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.033	0.000	32.703	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.017	0.025	37.770	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.898	-0.949	40.307	-7.651	-7.651	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.028	-0.022	34.476	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.030	-0.039	37.874	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.976	0.995	39.370	6.989	6.989	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.014	0.009	39.077	0.115	0.115	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.015	-0.015	35.916	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.001	0.002	39.049	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.041	0.013	42.241	0.095	0.095	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.031	-0.003	36.889	0.074	0.074	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.026	-0.008	37.729	-0.151	-0.151	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.913	-0.975	40.961	-7.068	-7.068	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.004	0.006	43.927	0.136	0.136	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.073	-0.023	37.280	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.066	0.035	41.191	0.174	0.174	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.906	-0.958	41.510	-7.127	-7.127	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.891	-0.958	39.042	-8.052	-8.052	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.007	-0.011	36.243	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.880	0.948	37.615	7.223	7.223	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.048	-0.017	39.066	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.068	0.033	33.625	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.042	0.012	31.621	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.930	0.978	35.393	7.683	7.683	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.963	0.989	35.833	8.023	8.023	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.974	0.988	28.780	10.677	10.677	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.009	-0.015	32.325	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.999	-0.995	34.520	-8.790	-8.790	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.077	0.030	31.392	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.066	0.041	29.821	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.924	0.946	30.779	8.400	8.400	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.893	0.957	33.491	8.792	8.792	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.846	-0.921	26.254	-11.970	-11.970	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.045	0.028	28.816	0.073	0.073	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.021	-0.016	29.874	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.834	0.921	29.643	9.746	9.746	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.036	0.010	23.298	0.176	0.176	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	0.004	26.953	-0.220	-0.220	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.044	-0.027	29.238	0.056	0.056	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.025	0.017	26.096	0.105	0.105	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.018	0.001	24.373	-0.257	-0.257	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.961	0.967	26.460	9.455	9.455	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	0.014	28.027	0.206	0.206	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.036	-0.007	24.005	0.082	0.082	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.018	0.003	26.904	0.178	0.178	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.026	0.000	29.328	0.265	0.265	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.040	-0.019	28.809	0.418	0.418	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.907	0.957	28.976	9.614	9.614	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.037	0.009	29.830	-0.362	-0.362	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.006	-0.005	32.318	0.191	0.191	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.044	-0.017	35.180	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.876	-0.939	35.074	-8.665	-8.665	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.045	-0.012	36.877	0.178	0.178	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.070	0.045	37.900	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.035	37.328	0.136	0.136	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.053	-0.018	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.054	-0.057	39.091	0.117	0.117	0.000	0.000	0.000	0.000
102	A	102	GLY	-1	-0.939	-0.930	42.831	-6.856	-6.856	0.000	0.000	0.000	0.000

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