FMO DATABASE

FMODB ID: 646VZ

Calculation Name: 1RI9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RI9

Chain ID: A

ChEMBL ID:

UniProt ID: O15117

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-521122.718991
FMO2-HF: Nuclear repulsion	489870.456153
FMO2-HF: Total energy	-31252.262837
FMO2-MP2: Total energy	-31344.74325

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
11.512	17.05	1.157	-2.732	-3.965	-0.006

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.010

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	9	GLU	-1	-0.757	-0.871	2.134	-6.277	-3.678	0.974	-1.467	-2.107	0.001
4	A	10	GLU	-1	-0.812	-0.885	3.386	-10.567	-9.705	0.007	-0.255	-0.614	0.000
5	A	11	LYS	1	0.891	0.932	4.759	16.646	16.878	-0.001	-0.019	-0.212	0.000
65	A	71	GLY	0	-0.105	-0.041	2.892	-3.682	-2.730	0.173	-0.409	-0.717	-0.002
66	A	72	LYS	1	0.808	0.899	3.463	-3.989	-3.096	0.004	-0.582	-0.315	-0.005
6	A	12	ASP	-1	-0.901	-0.931	6.865	-1.906	-1.906	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.073	0.026	7.524	1.162	1.162	0.000	0.000	0.000	0.000
8	A	14	ARG	1	0.942	0.970	8.816	7.521	7.521	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.940	0.977	10.791	3.372	3.372	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.861	0.917	13.026	2.447	2.447	0.000	0.000	0.000	0.000
11	A	17	PHE	0	-0.023	-0.005	12.125	0.461	0.461	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.850	0.934	13.490	2.319	2.319	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.005	-0.007	14.041	0.378	0.378	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.874	-0.929	14.486	-3.687	-3.687	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.024	-0.002	15.169	0.393	0.393	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.926	-0.964	14.676	-3.259	-3.259	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.046	-0.014	9.706	0.037	0.037	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.921	0.948	12.326	1.444	1.444	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.001	0.010	14.015	0.127	0.127	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.017	-0.002	16.129	0.183	0.183	0.000	0.000	0.000	0.000
21	A	27	TYR	0	0.047	0.018	19.876	0.115	0.115	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.004	0.001	18.248	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.014	-0.015	19.559	0.183	0.183	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.945	0.965	20.554	0.413	0.413	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.004	-0.003	19.040	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.048	0.021	22.351	0.115	0.115	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.018	-0.007	25.670	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.001	-0.001	27.746	0.029	0.029	0.000	0.000	0.000	0.000
29	A	35	ILE	0	-0.033	-0.004	21.046	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.075	-0.035	21.045	0.127	0.127	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.071	0.020	22.157	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.957	0.979	22.826	0.430	0.430	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.911	0.970	23.660	0.580	0.580	0.000	0.000	0.000	0.000
34	A	40	TRP	0	0.084	0.049	18.512	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.044	0.012	18.574	0.090	0.090	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.039	-0.024	14.792	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.944	0.976	14.326	1.586	1.586	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.794	-0.859	15.852	-1.603	-1.603	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.007	0.018	11.294	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	46	GLN	0	-0.046	0.002	14.167	0.287	0.287	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.002	-0.010	15.516	0.163	0.163	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.862	0.904	15.985	0.409	0.409	0.000	0.000	0.000	0.000
43	A	49	PRO	0	-0.028	-0.014	20.733	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.002	-0.001	23.987	0.085	0.085	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.841	-0.897	17.601	-0.361	-0.361	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.021	-0.028	19.441	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.032	-0.009	12.934	0.041	0.041	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.866	-0.931	13.182	-1.659	-1.659	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.009	-0.003	14.461	-0.360	-0.360	0.000	0.000	0.000	0.000
50	A	56	ILE	0	-0.071	-0.042	11.509	-0.109	-0.109	0.000	0.000	0.000	0.000
51	A	57	GLN	0	0.047	0.024	15.988	0.265	0.265	0.000	0.000	0.000	0.000
52	A	58	THR	0	0.015	-0.006	18.319	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.111	-0.056	18.194	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.890	-0.945	20.256	-1.483	-1.483	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.897	-0.941	24.013	-1.045	-1.045	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.036	-0.035	25.640	0.039	0.039	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.820	0.896	19.709	1.579	1.579	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.079	0.056	18.806	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.035	-0.011	12.140	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.005	0.014	14.166	0.200	0.200	0.000	0.000	0.000	0.000
61	A	67	ARG	1	0.949	0.958	5.560	8.227	8.227	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.031	0.008	8.367	0.494	0.494	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.890	-0.949	7.665	-1.461	-1.461	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.892	-0.942	5.697	1.415	1.415	0.000	0.000	0.000	0.000
67	A	73	TYR	0	0.023	0.005	5.487	0.584	0.584	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.004	-0.014	9.257	0.303	0.303	0.000	0.000	0.000	0.000
69	A	75	TYR	0	-0.018	-0.007	12.815	0.079	0.079	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.067	0.032	16.324	0.142	0.142	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.045	-0.025	19.429	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.990	1.006	23.087	0.907	0.907	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.050	-0.023	25.798	0.054	0.054	0.000	0.000	0.000	0.000
74	A	80	TYR	0	-0.119	-0.092	21.342	0.103	0.103	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.001	-0.009	21.130	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.038	-0.007	24.139	0.095	0.095	0.000	0.000	0.000	0.000
77	A	83	ASP	-2	-1.788	-1.865	24.992	-1.724	-1.724	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)