FMO DATABASE

FMODB ID: G4L41

Calculation Name: 2JTT-C-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JTT

Chain ID: C

ChEMBL ID:

UniProt ID: Q9CXW3

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	31
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-102660.213189
FMO2-HF: Nuclear repulsion	89521.646326
FMO2-HF: Total energy	-13138.566863
FMO2-MP2: Total energy	-13175.529817

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(C:189:SER)

Summations of interaction energy for fragment #1(C:189:SER)

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.
39.988	42.38	0.007	-1.038	-1.36	0.001

Interaction energy analysis for fragmet #1(C:189:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.907

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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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	C	191	GLY	0	-0.005	0.023	3.287	8.825	10.944	0.009	-1.020	-1.108	0.001
4	C	192	LEU	0	0.042	0.006	5.046	3.001	3.148	-0.001	-0.011	-0.135	0.000
6	C	194	ASN	0	-0.019	-0.008	4.232	5.044	5.170	-0.001	-0.007	-0.117	0.000
5	C	193	MET	0	0.068	0.017	5.126	1.227	1.227	0.000	0.000	0.000	0.000
7	C	195	VAL	0	0.008	0.015	6.348	2.782	2.782	0.000	0.000	0.000	0.000
8	C	196	LEU	0	0.048	0.010	9.626	1.643	1.643	0.000	0.000	0.000	0.000
9	C	197	LYS	1	0.937	0.974	8.467	28.231	28.231	0.000	0.000	0.000	0.000
10	C	198	LYS	1	0.877	0.936	8.576	26.948	26.948	0.000	0.000	0.000	0.000
11	C	199	ILE	0	0.015	0.012	13.130	1.017	1.017	0.000	0.000	0.000	0.000
12	C	200	TYR	0	-0.053	-0.023	14.148	0.724	0.724	0.000	0.000	0.000	0.000
13	C	201	GLU	-1	-0.991	-1.011	13.341	-19.013	-19.013	0.000	0.000	0.000	0.000
14	C	202	ASP	-1	-0.959	-0.959	16.936	-12.754	-12.754	0.000	0.000	0.000	0.000
15	C	203	GLY	0	-0.005	0.001	20.069	0.553	0.553	0.000	0.000	0.000	0.000
16	C	204	ASP	-1	-0.781	-0.882	22.112	-11.041	-11.041	0.000	0.000	0.000	0.000
17	C	205	ASP	-1	-0.798	-0.876	24.414	-10.288	-10.288	0.000	0.000	0.000	0.000
18	C	206	ASP	-1	-0.862	-0.955	27.254	-9.581	-9.581	0.000	0.000	0.000	0.000
19	C	207	MET	0	-0.030	-0.001	20.077	0.260	0.260	0.000	0.000	0.000	0.000
20	C	208	LYS	1	0.860	0.911	24.127	10.779	10.779	0.000	0.000	0.000	0.000
21	C	209	ARG	1	0.778	0.881	25.821	9.789	9.789	0.000	0.000	0.000	0.000
22	C	210	THR	0	-0.048	-0.027	27.628	0.423	0.423	0.000	0.000	0.000	0.000
23	C	211	ILE	0	0.011	-0.001	22.596	0.163	0.163	0.000	0.000	0.000	0.000
24	C	212	ASN	0	-0.034	-0.013	27.074	0.385	0.385	0.000	0.000	0.000	0.000
25	C	213	LYS	1	0.962	0.971	29.843	9.177	9.177	0.000	0.000	0.000	0.000
26	C	214	ALA	0	0.034	0.020	28.796	0.222	0.222	0.000	0.000	0.000	0.000
27	C	215	TRP	0	-0.021	0.002	25.664	-0.019	-0.019	0.000	0.000	0.000	0.000
28	C	216	VAL	0	-0.067	-0.037	31.261	0.254	0.254	0.000	0.000	0.000	0.000
29	C	217	GLU	-1	-0.995	-0.995	33.675	-8.763	-8.763	0.000	0.000	0.000	0.000
30	C	218	SER	0	-0.054	-0.026	33.686	0.211	0.211	0.000	0.000	0.000	0.000
31	C	219	ARG	0	0.003	0.020	35.699	-0.211	-0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:189:SER)