FMO DATABASE

FMODB ID: ZG29N

Calculation Name: 2Q6Q-A-Xray549

Preferred Name:

Target Type:

Ligand Name: cobalt (ii) ion

Ligand 3-letter code: CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q6Q

Chain ID: A

ChEMBL ID:

UniProt ID: P36094

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-281180.755921
FMO2-HF: Nuclear repulsion	255747.995247
FMO2-HF: Total energy	-25432.760674
FMO2-MP2: Total energy	-25508.904891

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:67:GLN)

Summations of interaction energy for fragment #1(A:67: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.
100.751	105.181	0.555	-1.878	-3.106	-0.01

Interaction energy analysis for fragmet #1(A:67:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.927

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	69	ASN	0	0.113	0.041	3.321	0.396	2.598	0.017	-0.930	-1.289	-0.004
4	A	70	LYS	1	0.892	0.958	2.735	55.426	57.296	0.538	-0.849	-1.559	-0.006
5	A	71	GLU	-1	-0.805	-0.892	4.170	-27.853	-27.495	0.000	-0.099	-0.258	0.000
6	A	72	LEU	0	-0.008	-0.003	6.139	5.912	5.912	0.000	0.000	0.000	0.000
7	A	73	ASN	0	0.005	0.004	7.163	5.326	5.326	0.000	0.000	0.000	0.000
8	A	74	PHE	0	-0.013	0.001	8.325	2.482	2.482	0.000	0.000	0.000	0.000
9	A	75	LYS	1	0.934	0.938	9.753	30.772	30.772	0.000	0.000	0.000	0.000
10	A	76	LEU	0	0.010	0.017	11.617	2.100	2.100	0.000	0.000	0.000	0.000
11	A	77	ARG	1	0.923	0.960	13.052	18.800	18.800	0.000	0.000	0.000	0.000
12	A	78	GLU	-1	-0.849	-0.921	13.864	-18.874	-18.874	0.000	0.000	0.000	0.000
13	A	79	LYS	1	0.862	0.924	15.985	18.621	18.621	0.000	0.000	0.000	0.000
14	A	80	GLN	0	-0.066	-0.034	16.810	1.765	1.765	0.000	0.000	0.000	0.000
15	A	81	ASN	0	-0.011	0.000	18.731	0.889	0.889	0.000	0.000	0.000	0.000
16	A	82	GLU	-1	-0.813	-0.904	20.198	-14.111	-14.111	0.000	0.000	0.000	0.000
17	A	83	ILE	0	-0.001	-0.010	20.736	0.815	0.815	0.000	0.000	0.000	0.000
18	A	84	PHE	0	-0.015	-0.019	23.513	0.632	0.632	0.000	0.000	0.000	0.000
19	A	85	GLU	-1	-0.908	-0.955	24.735	-11.544	-11.544	0.000	0.000	0.000	0.000
20	A	86	LEU	0	0.052	0.015	25.268	0.558	0.558	0.000	0.000	0.000	0.000
21	A	87	LYS	1	0.905	0.973	25.959	11.980	11.980	0.000	0.000	0.000	0.000
22	A	88	LYS	1	0.944	0.983	26.996	11.614	11.614	0.000	0.000	0.000	0.000
23	A	89	ILE	0	-0.005	0.017	29.156	0.441	0.441	0.000	0.000	0.000	0.000
24	A	90	ALA	0	0.023	0.003	32.233	0.372	0.372	0.000	0.000	0.000	0.000
25	A	91	GLU	-1	-0.968	-0.993	32.576	-9.366	-9.366	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.025	-0.031	34.738	0.370	0.370	0.000	0.000	0.000	0.000
27	A	93	LEU	0	-0.030	-0.020	35.431	0.283	0.283	0.000	0.000	0.000	0.000
28	A	94	ARG	1	0.952	0.982	33.894	9.104	9.104	0.000	0.000	0.000	0.000
29	A	95	SER	0	0.000	0.007	39.849	0.295	0.295	0.000	0.000	0.000	0.000
30	A	96	LYS	1	0.956	0.974	38.579	8.206	8.206	0.000	0.000	0.000	0.000
31	A	97	LEU	0	0.023	0.013	42.551	0.169	0.169	0.000	0.000	0.000	0.000
32	A	98	GLU	-1	-0.876	-0.932	44.288	-6.557	-6.557	0.000	0.000	0.000	0.000
33	A	99	LYS	1	0.934	0.958	45.096	7.034	7.034	0.000	0.000	0.000	0.000
34	A	100	TYR	0	0.009	0.009	46.096	0.097	0.097	0.000	0.000	0.000	0.000
35	A	101	VAL	0	0.003	0.021	48.324	0.157	0.157	0.000	0.000	0.000	0.000
36	A	102	ASP	-1	-0.851	-0.933	50.340	-5.926	-5.926	0.000	0.000	0.000	0.000
37	A	103	ILE	0	-0.060	-0.029	50.078	0.134	0.134	0.000	0.000	0.000	0.000
38	A	104	THR	0	-0.026	-0.021	52.320	0.122	0.122	0.000	0.000	0.000	0.000
39	A	105	LYS	1	0.933	0.950	53.386	6.070	6.070	0.000	0.000	0.000	0.000
40	A	106	LYS	1	0.888	0.959	53.951	5.976	5.976	0.000	0.000	0.000	0.000
41	A	107	LEU	0	-0.019	-0.007	55.783	0.101	0.101	0.000	0.000	0.000	0.000
42	A	108	GLU	-1	-0.917	-0.958	58.081	-5.437	-5.437	0.000	0.000	0.000	0.000
43	A	109	ASP	-1	-0.900	-0.946	60.985	-4.947	-4.947	0.000	0.000	0.000	0.000
44	A	110	GLN	0	-0.020	-0.014	61.414	0.158	0.158	0.000	0.000	0.000	0.000
45	A	111	ASN	0	-0.001	-0.015	61.571	0.114	0.114	0.000	0.000	0.000	0.000
46	A	112	LEU	0	0.039	0.029	65.048	0.097	0.097	0.000	0.000	0.000	0.000
47	A	113	ASN	0	-0.029	-0.023	65.784	0.171	0.171	0.000	0.000	0.000	0.000
48	A	114	LEU	0	-0.056	-0.020	66.055	0.090	0.090	0.000	0.000	0.000	0.000
49	A	115	GLN	0	0.046	0.008	67.621	0.039	0.039	0.000	0.000	0.000	0.000
50	A	116	ILE	0	0.010	0.032	70.813	0.077	0.077	0.000	0.000	0.000	0.000
51	A	117	LYS	1	0.914	0.956	70.939	4.584	4.584	0.000	0.000	0.000	0.000
52	A	118	ILE	0	0.014	0.014	71.179	0.058	0.058	0.000	0.000	0.000	0.000
53	A	119	SER	0	0.044	0.012	74.558	0.063	0.063	0.000	0.000	0.000	0.000
54	A	120	ASP	-1	-0.915	-0.966	76.983	-4.071	-4.071	0.000	0.000	0.000	0.000
55	A	121	LEU	0	-0.103	-0.051	76.483	0.065	0.065	0.000	0.000	0.000	0.000
56	A	122	GLU	-1	-0.895	-0.955	76.838	-4.167	-4.167	0.000	0.000	0.000	0.000
57	A	123	LYS	1	0.855	0.923	79.385	4.110	4.110	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.884	0.955	80.198	4.057	4.057	0.000	0.000	0.000	0.000
59	A	125	LEU	0	-0.008	-0.006	81.393	0.037	0.037	0.000	0.000	0.000	0.000
60	A	126	SER	0	-0.074	-0.034	84.896	0.015	0.015	0.000	0.000	0.000	0.000
61	A	127	ASP	-1	-1.017	-0.993	86.515	-3.516	-3.516	0.000	0.000	0.000	0.000
62	A	128	ALA	-1	-0.954	-0.969	88.478	-3.634	-3.634	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLN)