FMO DATABASE

FMODB ID: 2R7RR

Calculation Name: 2N4C-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2N4C

Chain ID: A

ChEMBL ID:

UniProt ID: A9CJD6

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-301391.259881
FMO2-HF: Nuclear repulsion	278749.719037
FMO2-HF: Total energy	-22641.540844
FMO2-MP2: Total energy	-22706.177108

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:ALA)

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

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.
-62.274	-60.68	-0.023	-0.762	-0.809	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.896

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].
3	A	3	LEU	0	0.036	0.034	3.826	-0.550	1.044	-0.023	-0.762	-0.809
4	A	4	SER	0	-0.035	-0.031	6.690	-0.879	-0.879	0.000	0.000	0.000
5	A	5	PHE	0	0.055	0.027	8.355	1.127	1.127	0.000	0.000	0.000
6	A	6	HIS	1	0.824	0.907	12.171	18.197	18.197	0.000	0.000	0.000
7	A	7	VAL	0	0.030	0.007	14.560	0.383	0.383	0.000	0.000	0.000
8	A	8	GLU	-1	-0.750	-0.855	17.944	-14.342	-14.342	0.000	0.000	0.000
9	A	9	ASP	-1	-0.778	-0.858	21.419	-12.442	-12.442	0.000	0.000	0.000
10	A	10	MET	0	-0.106	-0.057	15.847	0.013	0.013	0.000	0.000	0.000
11	A	11	THR	0	0.013	-0.004	20.908	0.132	0.132	0.000	0.000	0.000
12	A	12	CYS	0	-0.028	-0.016	23.073	0.250	0.250	0.000	0.000	0.000
13	A	13	GLY	0	0.046	0.003	21.626	-0.496	-0.496	0.000	0.000	0.000
14	A	14	HIS	0	0.010	-0.007	22.353	-0.578	-0.578	0.000	0.000	0.000
15	A	15	CYS	0	0.010	0.050	21.090	0.141	0.141	0.000	0.000	0.000
16	A	16	ALA	0	0.000	0.002	17.819	-0.412	-0.412	0.000	0.000	0.000
17	A	17	GLY	0	-0.004	-0.005	18.437	-0.710	-0.710	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	0.004	20.698	-0.129	-0.129	0.000	0.000	0.000
19	A	19	ILE	0	0.051	0.024	16.290	-0.159	-0.159	0.000	0.000	0.000
20	A	20	LYS	1	0.804	0.890	14.018	20.031	20.031	0.000	0.000	0.000
21	A	21	GLY	0	0.026	0.014	17.301	-0.252	-0.252	0.000	0.000	0.000
22	A	22	ALA	0	-0.009	-0.005	20.322	0.338	0.338	0.000	0.000	0.000
23	A	23	ILE	0	0.024	0.020	13.950	-0.033	-0.033	0.000	0.000	0.000
24	A	24	GLU	-1	-0.878	-0.928	15.758	-18.694	-18.694	0.000	0.000	0.000
25	A	25	LYS	1	0.899	0.957	17.900	12.571	12.571	0.000	0.000	0.000
26	A	26	THR	0	-0.060	-0.051	19.890	0.402	0.402	0.000	0.000	0.000
27	A	27	VAL	0	-0.012	0.002	14.847	-0.001	-0.001	0.000	0.000	0.000
28	A	28	PRO	0	0.012	0.010	16.639	-0.677	-0.677	0.000	0.000	0.000
29	A	29	GLY	0	-0.011	-0.018	15.484	-0.407	-0.407	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.022	12.274	-1.733	-1.733	0.000	0.000	0.000
31	A	31	ALA	0	-0.016	-0.002	8.550	0.722	0.722	0.000	0.000	0.000
32	A	32	VAL	0	0.021	0.005	9.779	-2.321	-2.321	0.000	0.000	0.000
33	A	33	HIS	0	-0.016	-0.004	7.804	3.344	3.344	0.000	0.000	0.000
34	A	34	ALA	0	0.034	0.019	11.315	-1.116	-1.116	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.870	14.022	-17.882	-17.882	0.000	0.000	0.000
36	A	36	PRO	0	-0.023	-0.016	15.477	-0.008	-0.008	0.000	0.000	0.000
37	A	37	ALA	0	-0.011	-0.004	18.407	0.739	0.739	0.000	0.000	0.000
38	A	38	SER	0	-0.024	-0.047	14.381	0.441	0.441	0.000	0.000	0.000
39	A	39	ARG	1	0.708	0.859	15.811	13.601	13.601	0.000	0.000	0.000
40	A	40	THR	0	0.000	-0.015	10.941	-0.058	-0.058	0.000	0.000	0.000
41	A	41	VAL	0	0.016	0.010	11.678	0.052	0.052	0.000	0.000	0.000
42	A	42	VAL	0	-0.026	-0.005	5.596	-1.833	-1.833	0.000	0.000	0.000
43	A	43	VAL	0	0.013	0.001	7.455	2.226	2.226	0.000	0.000	0.000
44	A	44	GLY	0	-0.026	-0.017	5.943	-7.233	-7.233	0.000	0.000	0.000
45	A	45	GLY	0	-0.023	-0.018	7.012	0.815	0.815	0.000	0.000	0.000
46	A	46	VAL	0	-0.008	-0.010	9.376	2.095	2.095	0.000	0.000	0.000
47	A	47	SER	0	-0.016	-0.017	12.538	-0.565	-0.565	0.000	0.000	0.000
48	A	48	ASP	-1	-0.853	-0.934	13.640	-20.685	-20.685	0.000	0.000	0.000
49	A	49	ALA	0	0.008	-0.002	11.422	-0.111	-0.111	0.000	0.000	0.000
50	A	50	ALA	0	0.006	0.005	13.254	0.211	0.211	0.000	0.000	0.000
51	A	51	HIS	0	0.058	0.048	16.838	-0.275	-0.275	0.000	0.000	0.000
52	A	52	ILE	0	-0.002	-0.011	12.496	0.344	0.344	0.000	0.000	0.000
53	A	53	ALA	0	0.021	0.013	15.574	0.173	0.173	0.000	0.000	0.000
54	A	54	GLU	-1	-0.884	-0.937	16.792	-13.677	-13.677	0.000	0.000	0.000
55	A	55	ILE	0	-0.050	-0.022	17.999	0.644	0.644	0.000	0.000	0.000
56	A	56	ILE	0	-0.049	-0.033	13.792	0.310	0.310	0.000	0.000	0.000
57	A	57	THR	0	0.021	0.006	18.457	0.642	0.642	0.000	0.000	0.000
58	A	58	ALA	0	-0.048	-0.020	21.624	0.709	0.709	0.000	0.000	0.000
59	A	59	ALA	0	-0.081	-0.036	20.921	0.501	0.501	0.000	0.000	0.000
60	A	60	GLY	0	-0.040	-0.020	22.909	0.312	0.312	0.000	0.000	0.000
61	A	61	TYR	0	-0.025	-0.022	20.967	0.427	0.427	0.000	0.000	0.000
62	A	62	THR	0	0.053	0.005	20.308	-1.196	-1.196	0.000	0.000	0.000
63	A	63	PRO	0	-0.136	-0.076	17.880	0.213	0.213	0.000	0.000	0.000
64	A	64	GLU	-2	-1.884	-1.917	20.922	-24.926	-24.926	0.000	0.000	0.000

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