FMO DATABASE

FMODB ID: 2R11R

Calculation Name: 1A3A-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A3A

Chain ID: A

ChEMBL ID:

UniProt ID: P00550

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1362762.552295
FMO2-HF: Nuclear repulsion	1307269.984189
FMO2-HF: Total energy	-55492.568106
FMO2-MP2: Total energy	-55657.035033

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:4:LEU)

Summations of interaction energy for fragment #1(A:4: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.
-117.478	-113.33	0.956	-1.587	-3.513	-0.004

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.933

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	6	LYS	1	0.994	0.994	3.890	28.834	30.403	-0.017	-0.760	-0.792	0.000
74	A	77	THR	0	0.005	0.001	2.469	1.521	2.240	0.953	-0.281	-1.390	-0.001
75	A	78	GLY	0	-0.048	-0.031	4.873	-3.078	-3.009	-0.001	-0.013	-0.054	0.000
107	A	110	GLU	-1	-0.854	-0.931	3.793	-33.763	-33.546	0.001	-0.037	-0.182	0.000
108	A	111	HIS	0	0.028	0.006	5.152	-4.807	-4.746	-0.001	0.000	-0.059	0.000
110	A	113	GLN	0	0.034	0.022	4.711	-0.159	-0.064	-0.001	-0.006	-0.088	0.000
111	A	114	VAL	0	-0.026	-0.010	3.240	-5.693	-5.243	0.021	-0.102	-0.369	-0.001
112	A	115	ILE	0	0.052	0.020	5.353	0.213	0.220	-0.001	-0.001	-0.004	0.000
114	A	117	SER	0	-0.103	-0.078	4.097	0.191	0.339	-0.001	-0.052	-0.095	0.000
144	A	147	ARG	1	0.826	0.919	4.612	45.868	45.962	-0.001	-0.007	-0.085	0.000
145	A	148	LYS	0	-0.018	0.021	3.669	-37.781	-37.062	0.004	-0.328	-0.395	-0.002
4	A	7	LEU	0	-0.005	0.002	6.755	0.309	0.309	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.033	0.010	9.482	0.469	0.469	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.041	0.013	13.173	0.053	0.053	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.962	-0.970	15.104	-18.911	-18.911	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.062	-0.053	9.827	1.292	1.292	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.009	0.015	13.269	-1.414	-1.414	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.018	-0.018	15.853	1.254	1.254	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.030	0.015	18.629	-0.159	-0.159	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.014	-0.005	21.290	0.404	0.404	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.868	0.949	21.155	13.944	13.944	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.850	0.898	24.125	10.608	10.608	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.026	-0.016	25.300	-0.255	-0.255	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.005	0.006	27.228	0.102	0.102	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.025	-0.008	27.708	0.069	0.069	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.938	0.963	22.740	12.608	12.608	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.896	-0.965	22.680	-12.459	-12.459	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.880	-0.939	23.656	-11.575	-11.575	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.036	0.017	21.444	-0.364	-0.364	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.034	-0.019	18.237	-0.980	-0.980	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.930	0.978	19.011	11.667	11.667	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.012	0.008	19.950	-0.329	-0.329	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.039	0.011	15.871	-0.498	-0.498	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.023	-0.007	15.808	-1.101	-1.101	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.921	-0.983	16.690	-13.402	-13.402	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.028	-0.007	16.665	0.127	0.127	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.034	-0.003	10.565	-0.879	-0.879	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.032	-0.003	13.793	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.922	0.958	16.503	13.521	13.521	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.055	0.048	14.195	0.304	0.304	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.005	-0.009	13.161	-1.382	-1.382	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.045	-0.037	7.796	-2.338	-2.338	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.035	-0.019	10.807	-0.985	-0.985	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.861	-0.931	13.371	-14.204	-14.204	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.010	-0.012	16.942	-0.342	-0.342	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.815	-0.899	19.609	-13.437	-13.437	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.024	-0.038	10.621	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.004	0.001	16.562	-0.388	-0.388	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.085	-0.039	18.649	0.319	0.319	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.035	0.014	16.427	0.033	0.033	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.060	-0.014	14.616	-0.529	-0.529	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.024	0.005	17.100	0.161	0.161	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.854	-0.931	20.016	-12.585	-12.585	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.847	0.919	13.467	18.196	18.196	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.741	-0.828	18.410	-15.002	-15.002	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.906	0.948	20.470	11.509	11.509	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.049	-0.008	20.123	0.499	0.499	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.110	-0.074	18.178	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.029	0.027	18.905	-0.809	-0.809	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.085	-0.068	15.830	-0.624	-0.624	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.002	-0.005	17.006	-1.338	-1.338	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.040	-0.032	13.646	-0.154	-0.154	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.051	0.044	18.360	0.215	0.215	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.884	-0.954	19.076	-14.500	-14.500	0.000	0.000	0.000	0.000
57	A	60	SER	0	0.004	0.021	19.480	-0.310	-0.310	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.010	0.009	14.360	-0.569	-0.569	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.035	0.024	16.835	0.621	0.621	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.020	-0.002	11.917	-1.242	-1.242	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.067	0.053	13.482	-0.472	-0.472	0.000	0.000	0.000	0.000
62	A	65	HIS	1	0.856	0.903	10.837	20.008	20.008	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.089	0.043	12.097	1.298	1.298	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.028	-0.020	13.542	-0.654	-0.654	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.004	0.001	13.368	-0.887	-0.887	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.865	-0.943	14.453	-15.024	-15.024	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.002	0.008	14.977	0.257	0.257	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.917	0.961	10.926	16.513	16.513	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.880	-0.941	11.444	-18.192	-18.192	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.818	0.904	13.869	14.634	14.634	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.010	0.008	7.911	-0.300	-0.300	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.005	0.016	10.603	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.761	0.875	7.403	24.242	24.242	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.002	0.007	5.947	0.456	0.456	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.015	0.002	9.153	0.841	0.841	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.033	0.021	12.131	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	82	CYS	0	-0.054	-0.022	13.607	1.327	1.327	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.030	0.009	17.291	0.463	0.463	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.026	-0.021	19.499	0.737	0.737	0.000	0.000	0.000	0.000
82	A	85	PRO	0	0.009	0.004	22.829	0.210	0.210	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.863	-0.926	25.110	-10.157	-10.157	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.001	0.009	24.473	0.254	0.254	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.044	-0.022	23.642	0.294	0.294	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.919	0.987	24.567	10.211	10.211	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.032	-0.041	19.552	-0.212	-0.212	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.013	-0.004	23.925	-0.242	-0.242	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.984	-1.000	25.290	-10.836	-10.836	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.979	-0.992	28.916	-9.495	-9.495	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.980	-0.998	29.664	-9.940	-9.940	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.874	-0.948	29.327	-10.262	-10.262	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.849	-0.880	25.537	-12.239	-12.239	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.020	-0.026	24.921	-0.415	-0.415	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.033	-0.008	19.913	-0.408	-0.408	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.781	0.811	20.964	13.603	13.603	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.047	-0.008	15.383	-0.393	-0.393	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.027	0.010	16.835	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.010	-0.012	10.237	-0.575	-0.575	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.036	0.030	12.378	-0.437	-0.437	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.031	-0.020	7.157	-2.482	-2.482	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.033	0.042	8.149	2.757	2.757	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.008	-0.019	5.535	-4.894	-4.894	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.891	0.962	5.834	29.689	29.689	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.001	-0.022	7.698	0.563	0.563	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.033	0.012	9.268	1.249	1.249	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.009	0.016	7.492	-0.339	-0.339	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.035	-0.010	8.006	2.305	2.305	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.023	-0.024	6.084	1.898	1.898	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.009	-0.007	8.520	2.646	2.646	0.000	0.000	0.000	0.000
117	A	120	ASN	0	-0.037	-0.031	9.331	3.176	3.176	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.058	-0.018	8.811	0.499	0.499	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.067	-0.033	10.834	0.996	0.996	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.867	-0.925	13.912	-18.207	-18.207	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.859	-0.939	16.447	-14.202	-14.202	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.863	-0.930	18.548	-13.084	-13.084	0.000	0.000	0.000	0.000
123	A	126	SER	0	0.027	0.010	21.017	0.026	0.026	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.081	-0.018	14.767	0.107	0.107	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.008	0.011	16.872	-0.414	-0.414	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.789	-0.857	18.530	-12.927	-12.927	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.844	0.903	19.913	15.434	15.434	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.007	-0.001	14.192	0.040	0.040	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.004	0.006	18.336	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	133	HIS	0	-0.019	-0.006	20.839	0.434	0.434	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.030	-0.018	19.553	0.606	0.606	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.002	-0.007	22.329	-0.326	-0.326	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.002	0.005	21.396	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.036	-0.001	16.832	-0.654	-0.654	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.897	-0.950	16.715	-16.785	-16.785	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.827	-0.893	16.882	-15.471	-15.471	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.016	0.003	13.741	-0.852	-0.852	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.072	-0.037	11.944	-2.059	-2.059	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.986	-0.989	12.256	-18.278	-18.278	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.012	-0.006	13.817	-0.943	-0.943	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.011	0.011	9.556	-1.574	-1.574	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.037	-0.004	8.781	-4.785	-4.785	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.000	0.005	9.535	-1.146	-1.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)