FMO DATABASE

FMODB ID: QL8YY

Calculation Name: 1KIV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KIV

Chain ID: A

ChEMBL ID:

UniProt ID: P08519

Base Structure: X-ray

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
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	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-542986.349792
FMO2-HF: Nuclear repulsion	509035.807966
FMO2-HF: Total energy	-33950.541826
FMO2-MP2: Total energy	-34042.547334

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:80:CYS)

Summations of interaction energy for fragment #1(A:80:CYS)

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.
-3.43	-4.488	20.527	-4.539	-14.932	-0.054

Interaction energy analysis for fragmet #1(A:80:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.037

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	HIS	0	0.112	0.056	1.792	-6.150	-12.017	19.049	-2.614	-10.568	-0.041
4	A	4	GLY	0	0.015	0.009	3.397	-6.910	-6.561	0.025	0.151	-0.526	0.000
5	A	5	ASN	0	0.080	0.037	5.658	0.302	0.377	-0.002	-0.003	-0.071	0.000
9	A	9	TYR	0	-0.049	-0.008	3.822	0.786	1.006	-0.001	-0.034	-0.185	0.000
73	A	77	LEU	0	-0.060	-0.033	3.106	-6.616	-5.900	0.040	-0.205	-0.551	-0.002
74	A	78	THR	0	0.039	0.018	2.317	2.690	6.139	1.416	-1.834	-3.031	-0.011
6	A	6	GLY	0	0.023	0.007	6.707	-2.674	-2.674	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.007	0.013	7.430	-0.806	-0.806	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.001	-0.001	8.192	0.107	0.107	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.908	0.928	8.523	6.205	6.205	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.031	6.734	0.686	0.686	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.028	0.007	7.805	0.515	0.515	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.001	0.017	6.061	0.355	0.355	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.060	0.014	8.118	0.448	0.448	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.020	0.004	10.168	1.507	1.507	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.011	-0.032	10.539	-1.724	-1.724	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.007	-0.011	10.792	-0.442	-0.442	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.037	-0.022	12.138	0.464	0.464	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.007	-0.003	14.049	0.375	0.375	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.798	0.885	15.236	3.493	3.493	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	0.003	15.101	-0.599	-0.599	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.004	0.003	12.042	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.013	-0.033	15.875	0.165	0.165	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.027	-0.033	17.842	-0.388	-0.388	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.060	-0.030	13.924	0.841	0.841	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.083	0.028	19.837	0.205	0.205	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.030	0.003	22.469	0.321	0.321	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.040	-0.010	23.985	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.006	0.010	25.708	0.186	0.186	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.041	0.020	23.105	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.005	0.012	22.424	0.402	0.402	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.982	0.993	25.154	1.458	1.458	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.776	0.899	21.318	2.644	2.644	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.105	0.043	25.588	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.855	0.959	19.644	1.759	1.759	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.047	0.022	21.244	-0.304	-0.304	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.020	-0.003	20.534	0.071	0.071	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.888	-0.960	22.105	-1.933	-1.933	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.062	-0.032	25.288	0.200	0.200	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.053	-0.021	21.231	0.136	0.136	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.027	0.015	21.041	-0.290	-0.290	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.010	-0.013	20.467	-0.276	-0.276	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.823	-0.910	17.342	-1.982	-1.982	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.010	-0.010	14.993	-0.588	-0.588	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.022	0.010	14.946	-0.808	-0.808	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.004	-0.007	14.990	0.402	0.402	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.004	-0.010	15.406	-0.719	-0.719	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.002	0.000	15.548	0.125	0.125	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.014	0.013	10.730	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.035	-0.007	8.276	1.317	1.317	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.759	0.860	9.804	7.442	7.442	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.013	0.000	9.976	0.162	0.162	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.003	-0.002	12.776	0.553	0.553	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.870	-0.943	15.463	-1.810	-1.810	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.025	0.010	13.816	0.330	0.330	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.728	-0.819	12.289	-1.123	-1.123	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.050	-0.060	8.978	0.409	0.409	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.030	0.005	6.982	0.358	0.358	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.106	-0.038	6.306	0.871	0.871	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.014	-0.009	9.219	-1.168	-1.168	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.047	0.021	14.925	0.464	0.464	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.024	0.020	17.605	-0.633	-0.633	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.020	-0.017	19.139	0.410	0.410	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.791	-0.879	21.279	-2.227	-2.227	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.008	-0.026	23.306	0.013	0.013	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.006	0.009	25.432	0.197	0.197	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.057	-0.026	19.655	0.104	0.104	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.920	0.951	21.712	1.620	1.620	0.000	0.000	0.000	0.000
69	A	72	TRP	0	-0.025	-0.032	13.914	-0.227	-0.227	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.719	-0.810	14.776	-3.727	-3.727	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.033	-0.006	10.102	-0.649	-0.649	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.008	0.013	7.998	1.121	1.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:CYS)