FMO DATABASE

FMODB ID: 7YK1K

Calculation Name: 1CB9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CB9

Chain ID: A

ChEMBL ID:

UniProt ID: P01441

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-316700.308475
FMO2-HF: Nuclear repulsion	291447.527124
FMO2-HF: Total energy	-25252.781351
FMO2-MP2: Total energy	-25318.483255

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:LEU)

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

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.
38.131	46.27	13.943	-9.501	-12.579	-0.113

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.925

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	CYS	0	-0.026	-0.019	3.839	-0.683	1.459	-0.013	-0.824	-1.305	0.002
13	A	13	THR	0	0.041	0.022	3.377	-1.127	-0.596	0.010	-0.188	-0.353	0.000
14	A	14	CYS	0	-0.099	-0.027	3.159	4.752	5.761	0.072	-0.197	-0.884	0.000
15	A	15	PRO	0	0.029	0.021	4.634	-2.922	-2.803	-0.001	-0.007	-0.111	0.000
19	A	19	ASN	0	0.035	0.005	2.190	-9.939	-8.772	1.875	-1.200	-1.841	-0.006
20	A	20	LEU	0	0.014	0.022	2.663	-6.033	-5.493	1.060	0.109	-1.708	-0.014
52	A	55	ASN	0	0.048	0.024	3.946	-0.993	-0.819	0.001	-0.030	-0.145	0.000
53	A	56	THR	0	0.047	0.019	3.794	-3.148	-2.601	0.017	-0.163	-0.401	-0.001
54	A	57	ASP	-1	-0.797	-0.903	1.870	-118.883	-117.108	10.921	-6.968	-5.728	-0.094
55	A	58	LYS	1	0.891	0.924	4.135	36.601	36.736	0.001	-0.033	-0.103	0.000
4	A	4	LYS	1	0.890	0.948	6.291	25.274	25.274	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.973	0.992	10.123	23.170	23.170	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.052	0.019	12.469	0.439	0.439	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.071	0.051	15.868	0.673	0.673	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.034	0.014	14.983	-1.330	-1.330	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.009	0.015	16.025	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.048	0.024	14.332	-1.315	-1.315	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.060	-0.032	8.844	-1.308	-1.308	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.942	0.955	8.419	27.543	27.543	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.068	0.021	7.054	-0.619	-0.619	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.045	0.034	7.292	2.218	2.218	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.844	0.930	6.196	24.575	24.575	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.021	0.020	6.094	2.127	2.127	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.896	0.927	9.864	21.064	21.064	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.011	0.006	12.894	0.415	0.415	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.030	0.006	16.201	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.095	0.048	19.542	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.030	-0.015	22.787	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.008	-0.003	23.979	0.406	0.406	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.023	0.017	23.819	0.159	0.159	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.010	0.005	19.289	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.006	0.001	18.638	-1.111	-1.111	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.012	-0.002	20.756	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.042	-0.011	16.497	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.018	-0.001	18.293	0.393	0.393	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.901	0.945	16.090	14.499	14.499	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.869	0.934	11.690	19.288	19.288	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.007	-0.009	9.889	0.747	0.747	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.052	-0.047	7.098	3.260	3.260	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.831	-0.917	6.562	-26.559	-26.559	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.037	0.033	8.447	-0.713	-0.713	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.030	-0.034	8.972	-0.675	-0.675	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.022	0.010	12.465	1.004	1.004	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.988	0.989	15.960	13.186	13.186	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.008	0.002	17.410	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.025	-0.020	19.761	0.597	0.597	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.050	0.001	23.398	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.018	0.036	25.205	0.176	0.176	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.009	0.000	21.059	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.926	0.979	18.256	13.061	13.061	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.010	-0.008	14.799	-0.289	-0.289	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.008	0.010	11.886	0.224	0.224	0.000	0.000	0.000	0.000
51	A	54	CYS	0	0.022	0.046	6.824	4.625	4.625	0.000	0.000	0.000	0.000
56	A	60	ASN	-1	-0.857	-0.923	8.536	-22.932	-22.932	0.000	0.000	0.000	0.000

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