FMO DATABASE

FMODB ID: G4Q21

Calculation Name: 2RNQ-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RNQ

Chain ID: A

ChEMBL ID:

UniProt ID: P29083

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-321615.771427
FMO2-HF: Nuclear repulsion	295293.886945
FMO2-HF: Total energy	-26321.884483
FMO2-MP2: Total energy	-26395.673595

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:378:GLU)

Summations of interaction energy for fragment #1(A:378: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.
-103.403	-101.211	22.471	-13.231	-11.431	-0.145

Interaction energy analysis for fragmet #1(A:378:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.227 / q_NPA : -0.131

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	380	ASP	-1	-1.017	-0.992	2.956	-3.388	-1.785	0.040	-0.616	-1.027	-0.001
4	A	381	GLU	-1	-0.910	-0.933	1.774	-63.546	-67.237	19.959	-9.682	-6.586	-0.110
5	A	382	GLU	-1	-1.043	-1.047	4.643	-0.077	0.092	-0.001	-0.012	-0.155	0.000
11	A	388	GLU	-1	-0.880	-0.940	2.698	-16.171	-12.458	2.471	-2.822	-3.362	-0.034
13	A	390	VAL	0	-0.056	-0.040	3.943	-0.402	-0.004	0.002	-0.099	-0.301	0.000
6	A	383	GLU	-1	-0.986	-0.984	8.397	-3.008	-3.008	0.000	0.000	0.000	0.000
7	A	384	ASP	-1	-1.027	-1.011	9.035	-5.695	-5.695	0.000	0.000	0.000	0.000
8	A	385	ASP	-1	-0.902	-0.949	7.733	-6.870	-6.870	0.000	0.000	0.000	0.000
9	A	386	GLU	-1	-1.027	-1.020	8.612	-3.840	-3.840	0.000	0.000	0.000	0.000
10	A	387	PHE	0	-0.099	-0.043	8.550	0.183	0.183	0.000	0.000	0.000	0.000
12	A	389	GLU	-1	-0.878	-0.928	5.238	2.757	2.757	0.000	0.000	0.000	0.000
14	A	391	ALA	0	-0.132	-0.063	6.536	0.995	0.995	0.000	0.000	0.000	0.000
15	A	392	ASP	-1	-0.944	-0.964	10.206	0.224	0.224	0.000	0.000	0.000	0.000
16	A	393	ASP	-1	-0.773	-0.871	11.777	-0.260	-0.260	0.000	0.000	0.000	0.000
17	A	394	PRO	0	0.035	0.008	14.259	0.222	0.222	0.000	0.000	0.000	0.000
18	A	395	ILE	0	-0.039	-0.019	15.465	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	396	VAL	0	0.040	0.027	17.764	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	397	MET	0	-0.067	-0.040	20.822	0.105	0.105	0.000	0.000	0.000	0.000
21	A	398	VAL	0	0.032	0.015	24.049	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	399	ALA	0	0.010	0.009	27.636	0.055	0.055	0.000	0.000	0.000	0.000
23	A	400	GLY	0	-0.018	-0.017	27.974	0.035	0.035	0.000	0.000	0.000	0.000
24	A	401	ARG	1	0.778	0.880	26.309	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	402	PRO	0	0.012	0.017	21.046	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	403	PHE	0	-0.026	-0.025	22.454	0.089	0.089	0.000	0.000	0.000	0.000
27	A	404	SER	0	0.056	0.029	19.486	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	405	TYR	0	0.063	0.032	18.914	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	406	SER	0	-0.007	-0.027	19.220	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	407	GLU	-1	-0.867	-0.903	21.902	0.356	0.356	0.000	0.000	0.000	0.000
31	A	408	VAL	0	-0.036	-0.031	24.084	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	409	SER	0	-0.005	-0.006	23.468	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	410	GLN	0	-0.070	-0.017	25.918	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	411	ARG	1	0.771	0.870	27.491	-0.255	-0.255	0.000	0.000	0.000	0.000
35	A	412	PRO	0	0.033	0.018	30.220	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	413	GLU	-1	-0.897	-0.969	32.691	0.104	0.104	0.000	0.000	0.000	0.000
37	A	414	LEU	0	-0.024	-0.003	27.395	0.006	0.006	0.000	0.000	0.000	0.000
38	A	415	VAL	0	0.070	0.023	28.206	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	416	ALA	0	-0.069	-0.033	30.493	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	417	GLN	0	-0.100	-0.061	32.184	0.005	0.005	0.000	0.000	0.000	0.000
41	A	418	MET	0	-0.099	-0.003	25.256	0.004	0.004	0.000	0.000	0.000	0.000
42	A	419	THR	0	-0.032	-0.031	29.842	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	420	PRO	0	-0.004	-0.013	30.335	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	421	GLU	-1	-0.887	-0.946	27.957	-0.214	-0.214	0.000	0.000	0.000	0.000
45	A	422	GLU	-1	-0.740	-0.844	25.805	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	423	LYS	1	0.848	0.910	25.801	0.220	0.220	0.000	0.000	0.000	0.000
47	A	424	GLU	-1	-0.832	-0.917	27.296	-0.342	-0.342	0.000	0.000	0.000	0.000
48	A	425	ALA	0	-0.002	0.016	22.628	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	426	TYR	0	0.019	-0.016	22.598	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	427	ILE	0	-0.009	-0.010	23.290	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	428	ALA	0	-0.039	-0.017	23.004	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	429	MET	0	-0.027	-0.016	17.531	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	430	GLY	0	0.056	0.023	19.976	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	431	GLN	0	-0.122	-0.079	22.238	0.011	0.011	0.000	0.000	0.000	0.000
55	A	432	ARG	1	0.829	0.873	18.326	1.033	1.033	0.000	0.000	0.000	0.000
56	A	433	MET	0	-0.055	-0.004	16.958	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	434	PHE	0	-0.046	-0.025	19.324	0.041	0.041	0.000	0.000	0.000	0.000
58	A	435	GLU	-1	-0.826	-0.872	21.864	-0.948	-0.948	0.000	0.000	0.000	0.000
59	A	436	ASP	-1	-0.931	-0.957	18.308	-1.854	-1.854	0.000	0.000	0.000	0.000
60	A	437	LEU	0	-0.055	-0.021	20.866	0.043	0.043	0.000	0.000	0.000	0.000
61	A	438	PHE	0	-0.078	-0.047	19.184	0.013	0.013	0.000	0.000	0.000	0.000
62	A	439	GLU	-2	-1.918	-1.940	23.749	-1.600	-1.600	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:378:GLU)