FMO DATABASE

FMODB ID: 1VMLZ

Calculation Name: 1CI4-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CI4

Chain ID: A

ChEMBL ID:

UniProt ID: O75531

Base Structure: X-ray

Registration Date: 2025-10-11

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-645739.717328
FMO2-HF: Nuclear repulsion	609623.421163
FMO2-HF: Total energy	-36116.296165
FMO2-MP2: Total energy	-36218.665147

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:MET)

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

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.
1.875	8.101	2.276	-2.811	-5.69	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.930

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	THR	0	0.046	0.049	2.419	2.732	7.089	0.814	-2.171	-3.000	-0.011
4	A	4	SER	0	0.030	0.007	4.449	-3.265	-3.176	-0.001	-0.012	-0.076	0.000
8	A	8	ARG	1	0.812	0.908	2.432	45.454	47.183	1.464	-0.626	-2.567	-0.003
9	A	9	ASP	-1	-0.786	-0.892	4.863	-24.213	-24.162	-0.001	-0.002	-0.047	0.000
5	A	5	GLN	0	-0.005	-0.026	5.799	-4.631	-4.631	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.867	0.930	7.261	18.371	18.371	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.042	-0.033	4.940	1.866	1.866	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.062	-0.041	8.227	2.054	2.054	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.010	-0.022	6.449	1.201	1.201	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.014	0.002	6.609	0.399	0.399	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.847	-0.891	8.113	-16.198	-16.198	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.035	0.016	11.955	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.049	0.006	14.998	0.373	0.373	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.037	0.011	15.895	0.301	0.301	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.821	-0.915	19.575	-11.079	-11.079	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.819	0.914	12.319	18.059	18.059	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.044	0.032	18.741	0.183	0.183	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.047	0.030	18.592	-0.993	-0.993	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.045	0.013	17.912	-0.740	-0.740	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.044	-0.020	14.522	-0.665	-0.665	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.021	0.023	13.235	-1.382	-1.382	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.010	-0.009	9.753	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.026	-0.012	11.792	0.912	0.912	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.016	0.002	14.506	0.862	0.862	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.006	-0.004	17.050	-0.254	-0.254	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.801	-0.914	18.552	-11.837	-11.837	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.024	-0.007	21.831	0.414	0.414	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.057	-0.031	19.079	0.315	0.315	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.035	0.008	21.542	0.235	0.235	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.828	0.905	22.163	11.731	11.731	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.974	0.996	25.644	11.521	11.521	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.015	21.121	0.202	0.202	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.844	-0.912	24.125	-11.283	-11.283	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.961	-0.979	26.993	-9.512	-9.512	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.799	0.915	27.891	10.405	10.405	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.012	29.390	0.097	0.097	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.051	-0.035	23.932	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.830	-0.937	24.102	-11.051	-11.051	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.803	0.896	22.153	10.998	10.998	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.010	-0.008	17.160	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.061	0.013	19.282	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.015	0.021	21.033	0.179	0.179	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.022	-0.012	19.166	0.107	0.107	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.004	0.000	17.378	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.031	0.013	20.075	0.120	0.120	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.016	0.005	23.295	0.405	0.405	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.010	-0.019	16.467	0.132	0.132	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.015	-0.006	19.952	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.019	-0.002	23.131	0.323	0.323	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.060	-0.023	23.674	0.332	0.332	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.916	0.955	24.182	9.963	9.963	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.943	0.975	17.875	14.501	14.501	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.859	-0.924	19.806	-13.458	-13.458	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.873	-0.935	16.932	-18.441	-18.441	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.905	-0.953	20.144	-13.616	-13.616	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.039	0.007	23.131	0.150	0.150	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.010	0.002	17.543	0.055	0.055	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.749	0.845	17.479	16.704	16.704	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.946	-0.960	21.232	-10.821	-10.821	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.038	0.026	21.338	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	0.009	18.656	0.124	0.124	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.941	0.972	22.875	11.602	11.602	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.871	-0.934	24.624	-10.428	-10.428	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.075	-0.045	25.207	0.607	0.607	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.078	-0.037	22.813	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.009	-0.010	25.487	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.015	-0.006	20.059	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.043	0.018	18.673	-0.462	-0.462	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.058	0.030	19.356	-0.462	-0.462	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.857	0.912	10.072	26.173	26.173	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.031	0.003	14.503	-0.747	-0.747	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.056	0.014	15.712	-0.646	-0.646	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.943	0.974	8.321	28.697	28.697	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.843	-0.906	10.772	-27.806	-27.806	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.036	0.006	11.470	-0.670	-0.670	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.052	0.031	13.863	-0.270	-0.270	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.005	10.768	0.048	0.048	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.038	-0.009	9.411	-0.724	-0.724	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.023	0.009	10.416	0.293	0.293	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.956	0.992	11.306	22.392	22.392	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.837	-0.921	6.177	-34.294	-34.294	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.025	-0.018	10.329	0.697	0.697	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.055	-0.033	12.013	1.170	1.170	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.951	-0.981	11.954	-18.381	-18.381	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.057	-0.016	10.594	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.092	-0.048	11.108	0.629	0.629	0.000	0.000	0.000	0.000
89	A	89	LEU	-1	-0.963	-0.962	15.828	-12.866	-12.866	0.000	0.000	0.000	0.000

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