FMO DATABASE

FMODB ID: 2MM7R

Calculation Name: 2NPS-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NPS

Chain ID: D

ChEMBL ID:

UniProt ID: G3V7P1

Base Structure: X-ray

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-254121.043028
FMO2-HF: Nuclear repulsion	228490.779664
FMO2-HF: Total energy	-25630.263364
FMO2-MP2: Total energy	-25702.164232

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:170:ASP)

Summations of interaction energy for fragment #1(A:170:ASP)

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.
3.128	6.524	0.235	-1.511	-2.12	-0.004

Interaction energy analysis for fragmet #1(A:170:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.055

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	172	GLN	0	-0.030	-0.009	2.758	0.206	3.447	0.235	-1.489	-1.987	-0.004
4	A	173	LEU	0	0.040	0.011	4.507	1.514	1.669	0.000	-0.022	-0.133	0.000
5	A	174	GLU	-1	-0.858	-0.917	7.184	-1.283	-1.283	0.000	0.000	0.000	0.000
6	A	175	LEU	0	-0.020	-0.016	7.053	0.734	0.734	0.000	0.000	0.000	0.000
7	A	176	VAL	0	-0.034	-0.014	8.658	0.325	0.325	0.000	0.000	0.000	0.000
8	A	177	SER	0	0.011	0.013	10.977	0.382	0.382	0.000	0.000	0.000	0.000
9	A	178	GLY	0	0.048	0.020	12.615	0.235	0.235	0.000	0.000	0.000	0.000
10	A	179	SER	0	-0.047	-0.020	13.572	0.166	0.166	0.000	0.000	0.000	0.000
11	A	180	ILE	0	0.021	-0.002	15.008	0.112	0.112	0.000	0.000	0.000	0.000
12	A	181	GLY	0	0.030	0.020	16.703	0.070	0.070	0.000	0.000	0.000	0.000
13	A	182	VAL	0	-0.018	-0.012	18.352	0.085	0.085	0.000	0.000	0.000	0.000
14	A	183	LEU	0	0.030	0.016	18.284	0.046	0.046	0.000	0.000	0.000	0.000
15	A	184	LYS	1	0.932	0.978	20.955	0.716	0.716	0.000	0.000	0.000	0.000
16	A	185	ASN	0	-0.016	-0.003	22.663	0.087	0.087	0.000	0.000	0.000	0.000
17	A	186	MET	0	-0.016	-0.017	23.291	0.031	0.031	0.000	0.000	0.000	0.000
18	A	187	SER	0	0.005	-0.008	24.675	0.012	0.012	0.000	0.000	0.000	0.000
19	A	188	GLN	0	0.014	0.008	26.533	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	189	ARG	1	0.889	0.942	26.564	0.169	0.169	0.000	0.000	0.000	0.000
21	A	190	ILE	0	0.005	0.009	28.194	0.019	0.019	0.000	0.000	0.000	0.000
22	A	191	GLY	0	0.004	0.000	31.254	0.011	0.011	0.000	0.000	0.000	0.000
23	A	192	GLY	0	-0.001	0.001	33.145	0.007	0.007	0.000	0.000	0.000	0.000
24	A	193	GLU	-1	-0.849	-0.910	34.633	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	194	LEU	0	-0.023	-0.024	34.224	0.011	0.011	0.000	0.000	0.000	0.000
26	A	195	GLU	-1	-0.943	-0.956	37.523	-0.217	-0.217	0.000	0.000	0.000	0.000
27	A	196	GLU	-1	-0.952	-0.977	39.222	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	197	GLN	0	-0.102	-0.077	38.640	0.013	0.013	0.000	0.000	0.000	0.000
29	A	198	ALA	0	-0.013	-0.002	41.536	0.009	0.009	0.000	0.000	0.000	0.000
30	A	199	VAL	0	0.008	0.004	43.343	0.007	0.007	0.000	0.000	0.000	0.000
31	A	200	MET	0	0.002	0.007	43.429	0.013	0.013	0.000	0.000	0.000	0.000
32	A	201	LEU	0	-0.026	-0.022	43.657	0.012	0.012	0.000	0.000	0.000	0.000
33	A	202	GLU	-1	-0.881	-0.909	47.489	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	203	ASP	-1	-0.908	-0.954	49.596	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	204	PHE	0	-0.009	-0.009	49.706	0.008	0.008	0.000	0.000	0.000	0.000
36	A	205	SER	0	-0.015	-0.003	51.616	0.006	0.006	0.000	0.000	0.000	0.000
37	A	206	HIS	1	0.789	0.860	53.219	0.112	0.112	0.000	0.000	0.000	0.000
38	A	207	GLU	-1	-0.914	-0.953	53.656	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	208	LEU	0	-0.015	0.009	53.677	0.008	0.008	0.000	0.000	0.000	0.000
40	A	209	GLU	-1	-0.840	-0.912	56.277	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	210	SER	0	-0.002	0.010	59.492	0.005	0.005	0.000	0.000	0.000	0.000
42	A	211	THR	0	-0.069	-0.055	59.471	0.006	0.006	0.000	0.000	0.000	0.000
43	A	212	GLN	0	0.033	0.013	61.156	0.007	0.007	0.000	0.000	0.000	0.000
44	A	213	SER	0	-0.017	-0.007	63.395	0.002	0.002	0.000	0.000	0.000	0.000
45	A	214	ARG	1	0.840	0.913	62.267	0.051	0.051	0.000	0.000	0.000	0.000
46	A	215	LEU	0	0.050	0.019	64.057	0.003	0.003	0.000	0.000	0.000	0.000
47	A	216	ASP	-1	-0.862	-0.921	67.254	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	217	ASN	0	-0.063	-0.046	69.446	0.002	0.002	0.000	0.000	0.000	0.000
49	A	218	VAL	0	-0.035	-0.014	69.780	0.003	0.003	0.000	0.000	0.000	0.000
50	A	219	MET	0	0.023	0.010	68.203	0.004	0.004	0.000	0.000	0.000	0.000
51	A	220	LYS	1	0.958	0.985	72.351	0.050	0.050	0.000	0.000	0.000	0.000
52	A	221	LYS	1	0.907	0.953	74.390	0.032	0.032	0.000	0.000	0.000	0.000
53	A	222	LEU	0	0.015	0.017	74.148	0.001	0.001	0.000	0.000	0.000	0.000
54	A	223	ALA	0	0.056	0.026	77.048	0.001	0.001	0.000	0.000	0.000	0.000
55	A	224	LYS	1	0.967	0.990	78.900	0.033	0.033	0.000	0.000	0.000	0.000
56	A	225	VAL	0	-0.031	-0.022	80.353	0.001	0.001	0.000	0.000	0.000	0.000
57	A	226	SER	0	0.020	0.007	80.924	0.002	0.002	0.000	0.000	0.000	0.000
58	A	227	HIS	0	-0.034	-0.007	81.940	0.001	0.001	0.000	0.000	0.000	0.000
59	A	228	MET	0	-0.087	-0.062	84.568	0.000	0.000	0.000	0.000	0.000	0.000
60	A	229	THR	0	-0.060	-0.035	85.366	0.001	0.001	0.000	0.000	0.000	0.000
61	A	230	SER	0	-0.018	-0.012	86.183	0.001	0.001	0.000	0.000	0.000	0.000
62	A	231	ASP	-1	-0.935	-0.965	87.733	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	232	ARG	0	-0.050	0.008	89.693	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:170:ASP)