FMO DATABASE

FMODB ID: LG5V9

Calculation Name: 1CIS-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CIS

Chain ID: A

ChEMBL ID:

UniProt ID: P01053

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
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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-399834.437163
FMO2-HF: Nuclear repulsion	373857.626067
FMO2-HF: Total energy	-25976.811096
FMO2-MP2: Total energy	-26054.004505

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:20:MET)

Summations of interaction energy for fragment #1(A:20: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.
-127.006	-120.883	4.105	-4.414	-5.816	-0.048

Interaction energy analysis for fragmet #1(A:20:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.911

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	22	THR	0	0.065	0.025	3.837	-0.480	0.800	-0.018	-0.577	-0.686	-0.001
23	A	42	ASP	-1	-0.854	-0.911	2.484	-66.531	-63.569	0.681	-1.665	-1.978	-0.014
24	A	43	LYS	1	0.728	0.861	2.432	15.321	17.034	3.443	-2.162	-2.995	-0.033
25	A	44	PRO	0	0.018	0.004	4.237	5.689	5.857	-0.001	-0.010	-0.157	0.000
4	A	23	GLU	-1	-0.863	-0.925	6.962	-20.478	-20.478	0.000	0.000	0.000	0.000
5	A	24	TRP	0	-0.045	-0.040	5.377	-2.098	-2.098	0.000	0.000	0.000	0.000
6	A	25	PRO	0	0.035	0.021	10.615	2.186	2.186	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.754	-0.884	9.811	-28.347	-28.347	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.012	0.012	10.987	1.284	1.284	0.000	0.000	0.000	0.000
9	A	28	VAL	0	-0.035	-0.005	14.293	1.035	1.035	0.000	0.000	0.000	0.000
10	A	29	GLY	0	-0.019	-0.010	17.609	0.131	0.131	0.000	0.000	0.000	0.000
11	A	30	LYS	1	0.835	0.927	15.790	18.096	18.096	0.000	0.000	0.000	0.000
12	A	31	SER	0	0.087	0.045	18.655	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	32	VAL	0	0.054	0.006	17.248	-1.118	-1.118	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.808	-0.885	16.234	-16.648	-16.648	0.000	0.000	0.000	0.000
15	A	34	GLU	-1	-0.981	-0.991	14.557	-19.153	-19.153	0.000	0.000	0.000	0.000
16	A	35	ALA	0	0.070	0.021	12.939	-1.576	-1.576	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.850	0.900	11.546	14.236	14.236	0.000	0.000	0.000	0.000
18	A	37	LYS	1	0.929	0.965	11.081	16.068	16.068	0.000	0.000	0.000	0.000
19	A	38	VAL	0	0.004	0.008	8.846	-1.713	-1.713	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.013	-0.013	7.242	-3.625	-3.625	0.000	0.000	0.000	0.000
21	A	40	LEU	0	-0.027	-0.014	6.360	-4.203	-4.203	0.000	0.000	0.000	0.000
22	A	41	GLN	0	-0.050	-0.026	5.703	1.709	1.709	0.000	0.000	0.000	0.000
26	A	45	GLU	-1	-0.868	-0.927	6.912	-30.693	-30.693	0.000	0.000	0.000	0.000
27	A	46	ALA	0	-0.003	0.006	8.665	2.047	2.047	0.000	0.000	0.000	0.000
28	A	47	GLN	0	0.030	0.014	10.519	1.984	1.984	0.000	0.000	0.000	0.000
29	A	48	ILE	0	0.021	0.007	11.011	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	49	ILE	0	-0.008	0.001	14.446	1.414	1.414	0.000	0.000	0.000	0.000
31	A	50	VAL	0	-0.007	-0.008	16.811	-0.734	-0.734	0.000	0.000	0.000	0.000
32	A	51	LEU	0	-0.012	-0.003	18.864	0.583	0.583	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.802	-0.885	21.498	-11.368	-11.368	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.916	0.943	21.370	11.180	11.180	0.000	0.000	0.000	0.000
35	A	54	GLN	0	0.032	0.015	18.803	-0.546	-0.546	0.000	0.000	0.000	0.000
36	A	55	ALA	0	-0.044	-0.022	21.363	0.386	0.386	0.000	0.000	0.000	0.000
37	A	56	VAL	0	0.008	-0.001	19.832	-0.220	-0.220	0.000	0.000	0.000	0.000
38	A	57	ASP	-1	-0.878	-0.924	23.248	-11.734	-11.734	0.000	0.000	0.000	0.000
39	A	58	ASN	0	-0.046	-0.027	26.119	-0.297	-0.297	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.033	-0.010	22.398	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	60	TYR	0	0.012	-0.001	19.049	0.051	0.051	0.000	0.000	0.000	0.000
42	A	61	ALA	0	0.007	-0.013	22.590	-0.168	-0.168	0.000	0.000	0.000	0.000
43	A	62	GLU	-1	-0.842	-0.919	17.914	-17.801	-17.801	0.000	0.000	0.000	0.000
44	A	63	TYR	0	-0.011	-0.012	9.595	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.789	0.892	14.008	18.261	18.261	0.000	0.000	0.000	0.000
46	A	65	ILE	0	0.027	0.010	7.782	-1.062	-1.062	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.826	-0.919	8.905	-24.570	-24.570	0.000	0.000	0.000	0.000
48	A	67	ARG	1	0.839	0.919	11.253	17.759	17.759	0.000	0.000	0.000	0.000
49	A	68	VAL	0	0.028	0.013	9.187	-2.348	-2.348	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.739	0.851	12.248	21.736	21.736	0.000	0.000	0.000	0.000
51	A	70	LEU	0	0.015	-0.016	14.000	-0.844	-0.844	0.000	0.000	0.000	0.000
52	A	71	ALA	0	0.005	0.013	16.158	0.978	0.978	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.002	-0.010	18.875	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.825	-0.928	21.201	-12.351	-12.351	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.831	0.886	24.622	10.813	10.813	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.048	-0.010	26.092	0.427	0.427	0.000	0.000	0.000	0.000
57	A	76	ASP	-1	-0.913	-0.943	22.575	-12.414	-12.414	0.000	0.000	0.000	0.000
58	A	77	ASN	0	-0.021	-0.007	20.696	-0.920	-0.920	0.000	0.000	0.000	0.000
59	A	78	ILE	0	-0.057	-0.011	15.689	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	79	ALA	0	0.045	0.028	18.994	0.141	0.141	0.000	0.000	0.000	0.000
61	A	80	GLN	0	-0.033	-0.034	19.142	0.502	0.502	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.014	0.007	13.537	-0.577	-0.577	0.000	0.000	0.000	0.000
63	A	82	PRO	0	-0.019	0.028	12.098	0.377	0.377	0.000	0.000	0.000	0.000
64	A	83	ARG	1	0.875	0.902	11.205	21.270	21.270	0.000	0.000	0.000	0.000
65	A	84	VAL	0	-0.012	0.024	7.305	1.209	1.209	0.000	0.000	0.000	0.000
66	A	85	GLY	-1	-0.772	-0.838	10.740	-18.773	-18.773	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:MET)