FMO DATABASE

FMODB ID: JV839

Calculation Name: 6E4N-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6E4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q389P7

Base Structure: X-ray

Registration Date: 2025-10-06

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-423887.332141
FMO2-HF: Nuclear repulsion	396160.657353
FMO2-HF: Total energy	-27726.674787
FMO2-MP2: Total energy	-27806.540472

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:199:GLY)

Summations of interaction energy for fragment #1(A:199:GLY)

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.
-139.707	-148.161	32.824	-14.363	-10.006	-0.167

Interaction energy analysis for fragmet #1(A:199:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / q_NPA : 0.844

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	201	HIS	0	0.058	0.021	3.860	3.137	4.106	0.000	-0.390	-0.579	-0.001
4	A	202	MET	0	0.042	0.066	2.342	-15.746	-22.360	16.110	-5.090	-4.406	-0.060
5	A	203	ARG	1	0.834	0.897	3.917	60.523	60.892	0.001	-0.089	-0.281	0.000
44	A	242	GLU	-1	-0.827	-0.893	1.690	-124.799	-127.993	16.714	-8.793	-4.727	-0.106
46	A	244	VAL	0	0.026	0.011	4.878	-10.811	-10.795	-0.001	-0.001	-0.013	0.000
6	A	204	VAL	0	0.012	0.029	6.083	2.560	2.560	0.000	0.000	0.000	0.000
7	A	205	GLN	0	-0.075	-0.048	9.890	1.657	1.657	0.000	0.000	0.000	0.000
8	A	206	VAL	0	0.048	0.021	12.790	0.661	0.661	0.000	0.000	0.000	0.000
9	A	207	SER	0	-0.070	-0.043	15.735	0.455	0.455	0.000	0.000	0.000	0.000
10	A	208	GLY	0	0.058	0.031	19.326	0.018	0.018	0.000	0.000	0.000	0.000
11	A	209	MET	0	-0.020	0.011	18.755	0.038	0.038	0.000	0.000	0.000	0.000
12	A	210	SER	0	0.030	-0.015	22.797	0.199	0.199	0.000	0.000	0.000	0.000
13	A	211	ASP	-1	-0.891	-0.967	24.270	-12.698	-12.698	0.000	0.000	0.000	0.000
14	A	212	GLU	-1	-0.938	-0.943	25.471	-11.248	-11.248	0.000	0.000	0.000	0.000
15	A	213	THR	0	-0.036	-0.013	21.196	-0.159	-0.159	0.000	0.000	0.000	0.000
16	A	214	THR	0	-0.020	-0.012	21.936	-0.769	-0.769	0.000	0.000	0.000	0.000
17	A	215	TRP	0	-0.008	-0.036	14.228	-0.265	-0.265	0.000	0.000	0.000	0.000
18	A	216	HIS	0	-0.004	-0.010	17.644	-0.978	-0.978	0.000	0.000	0.000	0.000
19	A	217	THR	0	0.020	0.020	19.777	-0.434	-0.434	0.000	0.000	0.000	0.000
20	A	218	LEU	0	0.048	0.020	15.159	-0.243	-0.243	0.000	0.000	0.000	0.000
21	A	219	LYS	1	0.881	0.935	13.285	21.194	21.194	0.000	0.000	0.000	0.000
22	A	220	ASP	-1	-0.923	-0.957	16.276	-15.328	-15.328	0.000	0.000	0.000	0.000
23	A	221	HIS	0	0.033	0.016	18.867	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	222	LEU	0	0.024	0.000	13.070	-0.271	-0.271	0.000	0.000	0.000	0.000
25	A	223	ARG	1	0.906	0.968	14.656	14.667	14.667	0.000	0.000	0.000	0.000
26	A	224	GLN	0	-0.083	-0.043	16.410	0.808	0.808	0.000	0.000	0.000	0.000
27	A	225	ALA	0	-0.015	0.012	13.399	0.362	0.362	0.000	0.000	0.000	0.000
28	A	226	GLY	0	0.027	0.003	12.141	-0.649	-0.649	0.000	0.000	0.000	0.000
29	A	227	GLU	-1	-0.957	-0.967	10.977	-24.044	-24.044	0.000	0.000	0.000	0.000
30	A	228	VAL	0	-0.020	-0.013	9.488	-3.494	-3.494	0.000	0.000	0.000	0.000
31	A	229	THR	0	-0.024	-0.012	5.493	2.788	2.788	0.000	0.000	0.000	0.000
32	A	230	PHE	0	-0.050	-0.029	6.923	2.612	2.612	0.000	0.000	0.000	0.000
33	A	231	CYS	0	0.013	0.014	8.716	0.221	0.221	0.000	0.000	0.000	0.000
34	A	232	LYS	1	0.903	0.978	11.512	22.368	22.368	0.000	0.000	0.000	0.000
35	A	233	VAL	0	0.084	0.041	13.614	-0.580	-0.580	0.000	0.000	0.000	0.000
36	A	234	PHE	0	-0.080	-0.051	13.977	0.174	0.174	0.000	0.000	0.000	0.000
37	A	235	SER	0	0.059	0.029	19.196	0.028	0.028	0.000	0.000	0.000	0.000
38	A	236	GLY	0	0.045	0.030	22.230	-0.457	-0.457	0.000	0.000	0.000	0.000
39	A	237	GLY	0	0.048	0.044	22.214	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	238	ARG	1	0.831	0.900	17.816	14.932	14.932	0.000	0.000	0.000	0.000
41	A	239	ALA	0	0.008	-0.009	14.543	0.241	0.241	0.000	0.000	0.000	0.000
42	A	240	VAL	0	-0.049	-0.009	8.897	-0.552	-0.552	0.000	0.000	0.000	0.000
43	A	241	VAL	0	0.005	-0.003	9.562	0.523	0.523	0.000	0.000	0.000	0.000
45	A	243	PHE	0	0.054	0.027	5.486	5.508	5.508	0.000	0.000	0.000	0.000
47	A	245	THR	0	-0.013	0.005	5.818	-4.980	-4.980	0.000	0.000	0.000	0.000
48	A	246	PRO	0	-0.015	-0.021	5.750	-2.462	-2.462	0.000	0.000	0.000	0.000
49	A	247	GLU	-1	-0.870	-0.942	7.238	-27.435	-27.435	0.000	0.000	0.000	0.000
50	A	248	ASP	-1	-0.817	-0.903	8.989	-24.886	-24.886	0.000	0.000	0.000	0.000
51	A	249	ALA	0	-0.021	-0.001	7.051	1.497	1.497	0.000	0.000	0.000	0.000
52	A	250	ALA	0	0.010	-0.002	9.161	2.320	2.320	0.000	0.000	0.000	0.000
53	A	251	ARG	1	0.859	0.937	11.906	23.667	23.667	0.000	0.000	0.000	0.000
54	A	252	ALA	0	0.012	-0.002	12.175	1.534	1.534	0.000	0.000	0.000	0.000
55	A	253	ILE	0	-0.037	-0.023	11.278	1.396	1.396	0.000	0.000	0.000	0.000
56	A	254	THR	0	-0.098	-0.070	14.873	1.469	1.469	0.000	0.000	0.000	0.000
57	A	255	GLU	-1	-0.915	-0.960	17.242	-14.810	-14.810	0.000	0.000	0.000	0.000
58	A	256	LEU	0	-0.047	-0.015	16.226	0.683	0.683	0.000	0.000	0.000	0.000
59	A	257	GLN	0	-0.001	0.013	18.154	0.513	0.513	0.000	0.000	0.000	0.000
60	A	258	ALA	0	-0.027	-0.016	19.967	0.707	0.707	0.000	0.000	0.000	0.000
61	A	259	SER	0	-0.023	-0.013	20.433	0.631	0.631	0.000	0.000	0.000	0.000
62	A	260	GLU	-1	-0.934	-0.973	23.124	-11.163	-11.163	0.000	0.000	0.000	0.000
63	A	261	LEU	0	-0.027	-0.021	20.541	-0.267	-0.267	0.000	0.000	0.000	0.000
64	A	262	GLU	-1	-0.851	-0.930	24.432	-12.652	-12.652	0.000	0.000	0.000	0.000
65	A	263	GLY	0	0.022	0.027	27.322	0.283	0.283	0.000	0.000	0.000	0.000
66	A	264	ALA	0	-0.046	-0.015	25.355	0.276	0.276	0.000	0.000	0.000	0.000
67	A	265	THR	0	-0.016	-0.011	24.935	-0.227	-0.227	0.000	0.000	0.000	0.000
68	A	266	LEU	0	-0.017	-0.003	19.036	-0.279	-0.279	0.000	0.000	0.000	0.000
69	A	267	PHE	0	-0.029	-0.015	19.564	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	268	LEU	0	-0.015	-0.019	14.431	-0.830	-0.830	0.000	0.000	0.000	0.000
71	A	269	ARG	0	0.107	0.072	12.571	-6.533	-6.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:199:GLY)