FMO DATABASE

FMODB ID: 87JJY

Calculation Name: 2PW5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PW5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NXI6

Base Structure: X-ray

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	135
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1259405.711809
FMO2-HF: Nuclear repulsion	1205898.339191
FMO2-HF: Total energy	-53507.372618
FMO2-MP2: Total energy	-53664.475345

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
104.828	115.449	11.564	-7.054	-15.132	-0.08

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.894

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	9	LYS	1	0.939	0.989	3.715	32.701	34.703	-0.010	-0.976	-1.017	-0.003
69	A	75	GLU	-1	-0.787	-0.878	2.420	-63.349	-60.566	2.782	-2.194	-3.370	-0.027
70	A	76	PHE	0	0.033	0.018	4.378	2.342	2.753	0.000	-0.104	-0.307	0.000
71	A	77	ASP	-1	-0.715	-0.812	2.270	-64.530	-61.085	6.591	-4.511	-5.526	-0.046
72	A	78	LYS	1	0.839	0.898	2.795	36.921	36.002	0.402	1.799	-1.283	-0.002
73	A	79	GLY	0	0.016	0.028	4.091	3.075	3.135	0.006	-0.037	-0.028	0.000
75	A	81	ARG	1	0.954	0.967	3.989	37.594	37.714	-0.001	-0.011	-0.109	0.000
85	A	91	TYR	0	-0.015	-0.043	2.636	3.415	4.178	0.411	-0.223	-0.952	0.000
87	A	93	TYR	0	-0.065	-0.076	4.715	1.469	1.529	-0.001	-0.002	-0.056	0.000
114	A	120	THR	0	-0.025	-0.034	2.362	0.603	1.885	1.252	-0.625	-1.908	-0.001
115	A	121	HIS	1	0.845	0.923	2.895	43.889	44.503	0.132	-0.170	-0.576	-0.001
4	A	10	GLU	-1	-0.780	-0.877	6.246	-29.676	-29.676	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.013	0.012	9.158	0.439	0.439	0.000	0.000	0.000	0.000
6	A	12	ALA	0	-0.007	-0.010	12.591	0.191	0.191	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.021	-0.008	14.520	0.621	0.621	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.020	0.016	18.062	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.050	-0.006	19.831	0.470	0.470	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.921	0.937	21.027	11.879	11.879	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.065	0.050	20.676	-0.586	-0.586	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.112	-0.056	20.253	0.681	0.681	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.806	-0.929	20.383	-12.490	-12.490	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.041	0.026	19.866	-0.378	-0.378	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.800	-0.874	16.409	-15.203	-15.203	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.003	-0.031	15.511	-1.171	-1.171	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.010	0.001	14.885	0.729	0.729	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.926	0.963	16.932	12.260	12.260	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.066	0.021	13.541	0.264	0.264	0.000	0.000	0.000	0.000
20	A	26	MET	0	0.020	0.027	17.481	0.229	0.229	0.000	0.000	0.000	0.000
21	A	27	TYR	0	-0.039	-0.066	9.902	-0.154	-0.154	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.910	0.954	11.764	22.166	22.166	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.054	0.040	16.000	0.483	0.483	0.000	0.000	0.000	0.000
24	A	30	GLN	0	0.003	0.015	16.236	0.720	0.720	0.000	0.000	0.000	0.000
25	A	31	PRO	0	-0.008	-0.017	18.453	-0.752	-0.752	0.000	0.000	0.000	0.000
26	A	32	MET	0	0.006	0.003	12.975	-0.198	-0.198	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.036	-0.017	17.423	0.248	0.248	0.000	0.000	0.000	0.000
28	A	34	PHE	0	0.005	0.000	10.186	-0.589	-0.589	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.753	0.864	12.855	17.314	17.314	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.015	-0.003	10.845	-1.604	-1.604	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.024	-0.015	5.615	1.017	1.017	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.020	-0.015	7.395	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.002	0.015	11.051	0.590	0.590	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.836	-0.904	14.208	-15.117	-15.117	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.014	0.000	17.803	0.121	0.121	0.000	0.000	0.000	0.000
36	A	42	PRO	0	-0.011	0.001	20.298	0.091	0.091	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.841	-0.918	23.018	-11.628	-11.628	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.066	-0.003	24.887	0.325	0.325	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.892	0.936	27.420	8.963	8.963	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.024	0.029	25.727	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.007	0.021	23.046	0.139	0.139	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.887	0.931	25.116	10.300	10.300	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.847	0.938	25.611	11.223	11.223	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.010	-0.027	28.440	0.440	0.440	0.000	0.000	0.000	0.000
45	A	51	VAL	0	-0.037	-0.009	28.619	-0.334	-0.334	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.776	-0.866	26.326	-10.392	-10.392	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.855	0.909	28.956	9.355	9.355	0.000	0.000	0.000	0.000
48	A	54	TYR	0	0.037	0.004	25.596	-0.200	-0.200	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.045	0.051	24.751	-0.432	-0.432	0.000	0.000	0.000	0.000
50	A	56	PRO	0	-0.021	-0.009	25.081	-0.327	-0.327	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.782	-0.880	26.366	-10.044	-10.044	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.025	0.011	21.131	-0.339	-0.339	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.033	-0.025	21.483	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	60	ALA	0	-0.020	-0.004	23.045	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	61	PHE	0	-0.001	-0.002	17.866	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.002	-0.012	17.630	-0.157	-0.157	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.842	0.899	19.628	10.683	10.683	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.893	0.948	22.298	11.302	11.302	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.044	-0.018	15.512	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.000	-0.022	14.693	-0.167	-0.167	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.823	-0.895	19.350	-11.538	-11.538	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.049	-0.021	22.078	0.708	0.708	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.001	0.030	18.026	0.072	0.072	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.931	0.955	20.108	14.046	14.046	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.925	0.961	15.319	17.942	17.942	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.022	0.018	13.704	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.939	-0.972	9.466	-27.720	-27.720	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.020	-0.003	8.427	0.416	0.416	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.020	-0.021	7.424	0.045	0.045	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.013	0.017	9.459	0.360	0.360	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.768	-0.870	13.103	-15.507	-15.507	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.947	0.963	15.550	12.671	12.671	0.000	0.000	0.000	0.000
79	A	85	TYR	0	-0.038	-0.014	18.618	0.781	0.781	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.017	0.020	17.603	0.292	0.292	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.797	0.892	15.392	14.630	14.630	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.033	0.005	12.093	-0.612	-0.612	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.049	-0.023	9.397	0.373	0.373	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.007	-0.001	6.176	-2.600	-2.600	0.000	0.000	0.000	0.000
86	A	92	ILE	0	0.017	0.009	6.743	-1.228	-1.228	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.047	0.021	11.135	0.644	0.644	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.815	-0.908	14.898	-15.850	-15.850	0.000	0.000	0.000	0.000
90	A	96	GLY	0	-0.010	-0.001	11.828	0.320	0.320	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.943	0.976	11.686	14.439	14.439	0.000	0.000	0.000	0.000
92	A	98	MET	0	-0.014	0.009	6.780	0.218	0.218	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.029	-0.004	10.710	1.293	1.293	0.000	0.000	0.000	0.000
94	A	100	ASN	0	-0.014	-0.015	9.213	0.621	0.621	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.852	-0.953	10.878	-20.658	-20.658	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.032	-0.007	12.633	1.172	1.172	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.003	0.002	15.430	0.916	0.916	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.005	0.007	14.404	0.753	0.753	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.783	0.862	16.516	14.134	14.134	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.025	0.022	18.183	0.331	0.331	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.033	0.018	20.359	0.635	0.635	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.035	-0.024	20.577	0.482	0.482	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.012	-0.020	17.122	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.938	0.989	18.769	11.731	11.731	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.034	-0.027	12.957	-0.628	-0.628	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.001	0.022	13.693	0.514	0.514	0.000	0.000	0.000	0.000
107	A	113	TYR	0	0.001	-0.010	14.002	-0.641	-0.641	0.000	0.000	0.000	0.000
108	A	114	VAL	0	-0.001	-0.005	10.047	-0.771	-0.771	0.000	0.000	0.000	0.000
109	A	115	TYR	0	0.051	0.030	11.278	1.287	1.287	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.932	0.962	10.497	14.164	14.164	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.083	0.043	9.179	-0.853	-0.853	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.079	-0.041	5.978	-5.393	-5.393	0.000	0.000	0.000	0.000
113	A	119	ASN	0	0.096	0.033	5.848	0.118	0.118	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.821	-0.902	6.430	-17.852	-17.852	0.000	0.000	0.000	0.000
117	A	123	GLN	0	0.005	-0.013	9.465	2.180	2.180	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.051	0.000	8.710	0.932	0.932	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.035	0.022	9.438	1.451	1.451	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.933	0.946	12.484	18.092	18.092	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.949	0.986	14.721	19.310	19.310	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.020	0.015	14.770	0.905	0.905	0.000	0.000	0.000	0.000
123	A	129	GLU	-1	-0.782	-0.889	16.511	-13.365	-13.365	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.010	-0.012	18.460	0.799	0.799	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.047	-0.015	19.917	0.536	0.536	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.055	0.022	20.583	0.567	0.567	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.805	0.898	20.939	13.212	13.212	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.844	0.917	22.882	12.667	12.667	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.794	-0.863	24.310	-11.755	-11.755	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.876	0.947	27.131	9.314	9.314	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.010	0.020	23.086	0.205	0.205	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.025	-0.031	24.705	0.016	0.016	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.034	-0.012	22.445	0.316	0.316	0.000	0.000	0.000	0.000
134	A	140	TRP	0	-0.070	-0.043	20.954	0.125	0.125	0.000	0.000	0.000	0.000
135	A	141	SER	-1	-0.864	-0.916	27.064	-8.978	-8.978	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)