FMO DATABASE

FMODB ID: QKRGY

Calculation Name: 2A2U-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A2U

Chain ID: A

ChEMBL ID:

UniProt ID: P02761

Base Structure: X-ray

Registration Date: 2025-10-03

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	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1691732.42643
FMO2-HF: Nuclear repulsion	1626855.879414
FMO2-HF: Total energy	-64876.547016
FMO2-MP2: Total energy	-65063.942222

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:GLU)

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

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.
-70.028	-68.601	14.661	-7.191	-8.898	0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.027

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	3	ALA	0	0.012	0.029	3.595	-3.954	-2.623	0.004	-0.431	-0.904	0.000
96	A	96	ASP	-1	-0.765	-0.875	2.206	20.778	20.152	5.882	-2.344	-2.913	0.006
97	A	97	TYR	0	0.007	0.008	3.295	-4.667	-4.420	-0.008	0.368	-0.607	-0.001
99	A	99	ARG	1	0.870	0.922	1.854	-49.878	-51.965	8.598	-3.395	-3.116	0.045
100	A	100	TYR	0	0.006	-0.023	2.957	-11.296	-8.806	0.186	-1.388	-1.288	0.014
133	A	133	LYS	1	0.820	0.911	5.020	-23.842	-23.770	-0.001	-0.001	-0.070	0.000
4	A	4	SER	0	-0.048	-0.052	6.537	3.472	3.472	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.044	-0.022	10.157	-0.786	-0.786	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.032	0.014	13.464	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.846	0.910	6.408	6.353	6.353	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.091	0.063	12.826	-0.499	-0.499	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.061	-0.038	7.949	-1.957	-1.957	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.041	-0.017	8.202	-2.140	-2.140	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.787	-0.879	8.356	-6.550	-6.550	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.023	-0.008	10.050	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.040	0.030	12.737	0.595	0.595	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.837	0.896	6.957	11.995	11.995	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.001	-0.003	9.488	0.585	0.585	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.039	0.039	12.009	0.920	0.920	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.027	0.032	14.191	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.860	-0.929	16.610	0.357	0.357	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.079	-0.050	8.816	0.565	0.565	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.018	0.014	15.393	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.002	-0.016	15.721	0.369	0.369	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.089	-0.014	13.178	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	-0.015	15.267	-0.113	-0.113	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.012	0.017	17.145	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.029	0.009	19.472	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.027	-0.017	21.161	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.019	-0.003	24.346	0.099	0.099	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.857	0.954	27.322	-0.607	-0.607	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.852	0.910	27.237	-1.330	-1.330	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.800	-0.899	28.673	0.641	0.641	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.831	0.909	27.948	-0.548	-0.548	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.013	0.001	23.502	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.847	-0.901	26.413	1.121	1.121	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.924	-0.970	29.180	0.902	0.902	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.028	-0.025	31.356	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.020	0.037	29.776	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.034	-0.053	29.040	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.001	0.008	24.597	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.832	0.930	24.081	-1.076	-1.076	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.006	0.011	21.702	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.008	0.004	21.980	0.239	0.239	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.047	-0.010	17.572	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.060	-0.049	20.255	0.154	0.154	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.787	0.866	18.468	0.230	0.230	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.001	0.016	14.623	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.810	-0.863	17.820	-0.624	-0.624	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.022	-0.018	15.191	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.022	-0.004	18.570	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.868	-0.940	21.519	-1.636	-1.636	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.053	-0.006	22.171	0.062	0.062	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.031	-0.034	22.002	0.122	0.122	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	-0.007	16.332	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.026	0.024	20.428	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.013	-0.017	17.311	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.913	0.962	21.600	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.027	-0.038	22.107	0.134	0.134	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.914	0.958	24.032	-0.766	-0.766	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.009	0.005	26.013	0.093	0.093	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.899	0.928	28.623	-0.905	-0.905	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.835	-0.895	31.200	0.390	0.390	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.013	-0.012	34.441	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.011	-0.004	34.962	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.937	-0.957	35.418	0.415	0.415	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.060	-0.040	24.760	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.880	0.944	31.844	-0.321	-0.321	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.783	-0.897	27.618	0.458	0.458	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.022	27.842	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.034	-0.060	23.457	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.035	0.000	25.136	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.005	-0.002	24.522	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.017	0.007	21.809	0.063	0.063	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.025	-0.002	23.096	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.796	0.901	18.999	1.565	1.565	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.007	-0.007	22.478	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.008	-0.016	23.256	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.848	-0.917	23.645	-0.905	-0.905	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.877	-0.939	17.434	-2.324	-2.324	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.075	-0.041	16.852	0.146	0.146	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.885	-0.944	17.541	-0.370	-0.370	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.025	-0.015	17.085	-0.267	-0.267	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.023	0.019	21.597	0.154	0.154	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.012	-0.020	23.948	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.876	-0.928	26.318	0.063	0.063	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.063	-0.060	26.924	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.755	-0.830	29.125	0.467	0.467	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.026	0.026	31.649	0.037	0.037	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.083	0.051	29.989	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.089	-0.064	24.850	0.139	0.139	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.061	0.047	22.819	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.048	-0.032	17.906	0.172	0.172	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.024	0.022	16.245	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.017	0.003	10.643	0.387	0.387	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.020	0.021	12.129	-0.534	-0.534	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.831	0.906	6.425	-7.120	-7.120	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.010	-0.003	6.272	0.397	0.397	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.908	-0.945	5.482	1.742	1.742	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.017	0.024	7.193	-0.755	-0.755	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.080	-0.014	8.262	0.156	0.156	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.046	0.010	11.714	-0.671	-0.671	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.069	-0.051	14.794	0.282	0.282	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.022	0.014	17.509	-0.276	-0.276	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.011	-0.010	21.021	0.151	0.151	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.025	-0.018	24.575	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.021	0.002	27.577	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.892	0.924	31.059	-0.312	-0.312	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.039	-0.023	34.219	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.007	0.010	36.630	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.934	-0.953	34.163	0.403	0.403	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.004	-0.019	29.402	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.028	-0.017	26.398	0.054	0.054	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.025	0.027	22.505	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.014	0.019	21.177	0.080	0.080	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.036	-0.004	15.581	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.005	-0.002	16.428	0.062	0.062	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.027	0.000	10.072	0.211	0.211	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.051	0.007	12.810	-0.322	-0.322	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.054	0.008	10.901	1.027	1.027	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.794	0.902	9.845	-0.880	-0.880	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.022	-0.020	12.140	-0.355	-0.355	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.963	0.974	14.004	-1.387	-1.387	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.774	-0.874	15.087	3.823	3.823	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.036	-0.001	8.741	0.542	0.542	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.002	-0.035	9.254	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.067	0.012	11.106	0.256	0.256	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.827	-0.876	8.680	9.132	9.132	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.067	-0.023	5.351	0.927	0.927	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.847	0.919	9.012	-5.218	-5.218	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.798	-0.883	12.610	3.689	3.689	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.045	0.006	11.068	-0.789	-0.789	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.039	0.024	12.870	-0.744	-0.744	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.908	0.937	13.936	-5.379	-5.379	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.025	-0.011	11.157	-0.484	-0.484	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.010	0.006	15.442	-0.567	-0.567	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.803	-0.884	18.373	2.091	2.091	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.059	-0.024	17.660	-0.272	-0.272	0.000	0.000	0.000	0.000
141	A	141	HIS	1	0.836	0.906	16.567	-1.664	-1.664	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.030	0.020	21.342	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.060	-0.015	20.771	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.030	0.006	22.040	0.216	0.216	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.859	0.879	18.048	-2.947	-2.947	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.883	-0.928	22.980	1.436	1.436	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.046	-0.014	25.043	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.015	-0.012	18.520	0.060	0.060	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.017	0.008	21.525	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.754	-0.846	18.414	3.313	3.313	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.036	0.016	20.005	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.082	-0.056	17.027	-0.200	-0.200	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.839	0.909	20.291	-2.711	-2.711	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.065	-0.037	23.601	-0.190	-0.190	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.799	-0.899	24.722	1.069	1.069	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.771	0.880	17.951	-2.277	-2.277	0.000	0.000	0.000	0.000
157	A	158	LEU	-1	-0.924	-0.938	21.976	0.884	0.884	0.000	0.000	0.000	0.000

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