FMO DATABASE

FMODB ID: 7YLQK

Calculation Name: 2D3E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D3E

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-679278.368561
FMO2-HF: Nuclear repulsion	626274.035301
FMO2-HF: Total energy	-53004.33326
FMO2-MP2: Total energy	-53159.744582

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:153:ASP)

Summations of interaction energy for fragment #1(A:153: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.
-55.778	-49.604	10.31	-9.179	-7.305	-0.077

Interaction energy analysis for fragmet #1(A:153:ASP)

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 : 0.006

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	155	VAL	0	0.026	0.010	3.818	-6.058	-3.443	0.042	-1.501	-1.157	0.007
4	A	156	GLU	-1	-0.842	-0.919	2.007	-67.254	-64.451	10.269	-7.437	-5.635	-0.084
5	A	157	GLU	-1	-0.802	-0.862	3.753	8.917	9.534	0.000	-0.234	-0.382	0.000
6	A	158	LEU	0	-0.012	-0.012	5.339	2.659	2.798	-0.001	-0.007	-0.131	0.000
7	A	159	LEU	0	0.009	0.007	7.009	0.898	0.898	0.000	0.000	0.000	0.000
8	A	160	SER	0	-0.014	-0.015	6.446	1.436	1.436	0.000	0.000	0.000	0.000
9	A	161	LYS	1	0.845	0.901	8.871	2.159	2.159	0.000	0.000	0.000	0.000
10	A	162	ASN	0	0.008	0.005	11.368	0.745	0.745	0.000	0.000	0.000	0.000
11	A	163	TYR	0	0.060	0.035	12.422	0.373	0.373	0.000	0.000	0.000	0.000
12	A	164	HIS	0	-0.064	-0.030	13.284	0.099	0.099	0.000	0.000	0.000	0.000
13	A	165	LEU	0	0.031	0.002	15.074	0.340	0.340	0.000	0.000	0.000	0.000
14	A	166	GLU	-1	-0.957	-0.970	16.875	-1.947	-1.947	0.000	0.000	0.000	0.000
15	A	167	ASN	0	-0.026	-0.018	16.852	0.370	0.370	0.000	0.000	0.000	0.000
16	A	168	GLU	-1	-0.932	-0.956	19.325	-0.801	-0.801	0.000	0.000	0.000	0.000
17	A	169	VAL	0	0.026	0.001	21.098	0.159	0.159	0.000	0.000	0.000	0.000
18	A	170	ALA	0	-0.023	-0.009	22.667	0.109	0.109	0.000	0.000	0.000	0.000
19	A	171	ARG	1	0.933	0.960	22.708	1.389	1.389	0.000	0.000	0.000	0.000
20	A	172	LEU	0	0.014	0.006	24.115	0.081	0.081	0.000	0.000	0.000	0.000
21	A	173	LYS	1	0.964	0.989	25.783	0.877	0.877	0.000	0.000	0.000	0.000
22	A	174	LYS	1	0.858	0.925	28.516	0.713	0.713	0.000	0.000	0.000	0.000
23	A	175	LEU	0	-0.069	-0.040	28.277	0.030	0.030	0.000	0.000	0.000	0.000
24	A	176	LEU	0	0.025	0.009	31.154	0.033	0.033	0.000	0.000	0.000	0.000
25	A	177	GLU	-1	-0.809	-0.887	32.876	-0.591	-0.591	0.000	0.000	0.000	0.000
26	A	178	ARG	1	0.958	0.968	31.804	0.607	0.607	0.000	0.000	0.000	0.000
27	A	179	ALA	0	-0.089	-0.033	35.565	0.026	0.026	0.000	0.000	0.000	0.000
28	A	180	GLU	-1	-0.945	-0.973	37.056	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	181	GLU	-1	-0.869	-0.932	38.741	-0.424	-0.424	0.000	0.000	0.000	0.000
30	A	182	ARG	1	0.920	0.947	39.930	0.312	0.312	0.000	0.000	0.000	0.000
31	A	183	ALA	0	-0.039	0.002	41.634	0.021	0.021	0.000	0.000	0.000	0.000
32	A	184	GLU	-1	-0.845	-0.924	42.037	-0.291	-0.291	0.000	0.000	0.000	0.000
33	A	185	LEU	0	-0.042	-0.006	44.762	0.011	0.011	0.000	0.000	0.000	0.000
34	A	186	SER	0	-0.099	-0.075	45.555	0.017	0.017	0.000	0.000	0.000	0.000
35	A	187	GLU	-1	-0.937	-0.963	47.038	-0.180	-0.180	0.000	0.000	0.000	0.000
36	A	188	GLY	0	0.026	0.005	49.071	0.013	0.013	0.000	0.000	0.000	0.000
37	A	189	LYS	1	0.809	0.880	50.644	0.205	0.205	0.000	0.000	0.000	0.000
38	A	190	CYS	0	-0.012	0.003	52.178	0.010	0.010	0.000	0.000	0.000	0.000
39	A	191	ALA	0	0.034	0.019	53.904	0.008	0.008	0.000	0.000	0.000	0.000
40	A	192	GLU	-1	-0.887	-0.922	55.535	-0.191	-0.191	0.000	0.000	0.000	0.000
41	A	193	LEU	0	0.007	-0.004	55.339	0.006	0.006	0.000	0.000	0.000	0.000
42	A	194	GLU	-1	-0.934	-0.965	57.377	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	195	GLU	-1	-0.795	-0.887	59.773	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	196	GLU	-1	-0.933	-0.959	61.139	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	197	LEU	0	-0.011	-0.011	61.198	0.007	0.007	0.000	0.000	0.000	0.000
46	A	198	LYS	1	0.837	0.937	63.998	0.119	0.119	0.000	0.000	0.000	0.000
47	A	199	THR	0	-0.051	-0.041	65.762	0.006	0.006	0.000	0.000	0.000	0.000
48	A	200	VAL	0	-0.009	-0.015	66.644	0.004	0.004	0.000	0.000	0.000	0.000
49	A	201	THR	0	-0.003	-0.010	67.208	0.006	0.006	0.000	0.000	0.000	0.000
50	A	202	ASN	0	-0.078	-0.049	69.862	0.009	0.009	0.000	0.000	0.000	0.000
51	A	203	ASN	0	0.018	0.000	71.833	0.006	0.006	0.000	0.000	0.000	0.000
52	A	204	LEU	0	0.013	0.023	72.171	0.003	0.003	0.000	0.000	0.000	0.000
53	A	205	LYS	1	0.932	0.969	72.836	0.080	0.080	0.000	0.000	0.000	0.000
54	A	206	SER	0	-0.058	-0.016	75.981	0.004	0.004	0.000	0.000	0.000	0.000
55	A	207	LEU	0	0.015	0.006	77.041	0.003	0.003	0.000	0.000	0.000	0.000
56	A	208	GLU	-1	-0.829	-0.929	76.726	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	209	ALA	0	-0.034	-0.009	79.851	0.003	0.003	0.000	0.000	0.000	0.000
58	A	210	GLN	0	-0.087	-0.043	82.035	0.002	0.002	0.000	0.000	0.000	0.000
59	A	211	ALA	0	0.023	0.011	82.243	0.002	0.002	0.000	0.000	0.000	0.000
60	A	212	GLU	-1	-0.900	-0.950	83.814	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	213	LYS	1	0.893	0.940	85.576	0.060	0.060	0.000	0.000	0.000	0.000
62	A	214	TYR	0	-0.052	-0.053	86.664	0.002	0.002	0.000	0.000	0.000	0.000
63	A	215	SER	0	0.054	0.053	87.204	0.001	0.001	0.000	0.000	0.000	0.000
64	A	216	GLN	0	0.012	0.001	89.162	0.002	0.002	0.000	0.000	0.000	0.000
65	A	217	LYS	1	0.845	0.936	91.579	0.056	0.056	0.000	0.000	0.000	0.000
66	A	218	GLU	-1	-0.946	-0.972	90.438	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	219	ASP	-1	-0.875	-0.933	92.700	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	220	LYS	1	0.790	0.877	95.406	0.045	0.045	0.000	0.000	0.000	0.000
69	A	221	TYR	0	-0.027	-0.037	95.711	0.000	0.000	0.000	0.000	0.000	0.000
70	A	222	GLU	-1	-0.895	-0.934	96.955	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	223	GLU	-1	-0.951	-0.977	99.259	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	224	GLU	-1	-0.862	-0.908	101.652	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	225	ILE	0	0.031	0.005	100.111	0.001	0.001	0.000	0.000	0.000	0.000
74	A	226	LYS	1	0.851	0.942	103.328	0.033	0.033	0.000	0.000	0.000	0.000
75	A	227	VAL	0	0.012	-0.001	105.238	0.001	0.001	0.000	0.000	0.000	0.000
76	A	228	LEU	0	-0.043	-0.023	106.354	0.001	0.001	0.000	0.000	0.000	0.000
77	A	229	SER	0	-0.027	-0.026	106.742	0.000	0.000	0.000	0.000	0.000	0.000
78	A	230	ASP	-1	-0.872	-0.935	108.708	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	231	LYS	1	0.970	0.978	111.334	0.033	0.033	0.000	0.000	0.000	0.000
80	A	232	LEU	0	-0.027	0.005	111.650	0.001	0.001	0.000	0.000	0.000	0.000
81	A	233	LYS	1	0.897	0.941	111.179	0.036	0.036	0.000	0.000	0.000	0.000
82	A	234	GLU	-1	-0.950	-0.955	115.506	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	235	ALA	0	-0.073	-0.044	117.373	0.001	0.001	0.000	0.000	0.000	0.000
84	A	236	GLU	-1	-0.835	-0.906	115.633	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	237	THR	0	-0.003	-0.017	118.883	0.001	0.001	0.000	0.000	0.000	0.000
86	A	238	ARG	1	0.919	0.960	121.337	0.029	0.029	0.000	0.000	0.000	0.000
87	A	239	ALA	0	0.008	0.013	122.905	0.001	0.001	0.000	0.000	0.000	0.000
88	A	240	GLU	-1	-0.835	-0.928	121.156	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	241	PHE	0	-0.085	-0.042	125.335	0.001	0.001	0.000	0.000	0.000	0.000
90	A	242	ALA	0	0.004	0.009	127.442	0.001	0.001	0.000	0.000	0.000	0.000
91	A	243	GLU	-1	-0.881	-0.939	126.715	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	244	ARG	1	0.930	0.968	129.499	0.024	0.024	0.000	0.000	0.000	0.000
93	A	245	SER	0	-0.073	-0.049	131.266	0.001	0.001	0.000	0.000	0.000	0.000
94	A	246	VAL	0	0.007	0.004	132.949	0.001	0.001	0.000	0.000	0.000	0.000
95	A	247	THR	0	0.033	0.019	133.161	0.000	0.000	0.000	0.000	0.000	0.000
96	A	248	LYS	1	0.867	0.926	135.041	0.023	0.023	0.000	0.000	0.000	0.000
97	A	249	LEU	0	-0.022	0.005	136.752	0.001	0.001	0.000	0.000	0.000	0.000
98	A	250	GLU	-1	-0.888	-0.947	137.017	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	251	LYS	1	0.870	0.922	140.098	0.021	0.021	0.000	0.000	0.000	0.000
100	A	252	SER	0	-0.060	-0.053	141.626	0.001	0.001	0.000	0.000	0.000	0.000
101	A	253	ILE	0	-0.033	-0.008	142.190	0.001	0.001	0.000	0.000	0.000	0.000
102	A	254	ASP	-1	-0.865	-0.928	143.729	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	255	ASP	-1	-0.839	-0.906	146.002	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	256	LEU	0	-0.025	-0.019	147.153	0.001	0.001	0.000	0.000	0.000	0.000
105	A	257	GLU	-1	-0.980	-0.986	148.376	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	258	ASP	-1	-0.898	-0.942	150.479	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	259	GLU	-1	-1.005	-0.998	152.547	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	260	LEU	0	-0.026	-0.023	153.615	0.001	0.001	0.000	0.000	0.000	0.000
109	A	261	TYR	0	-0.014	-0.011	155.162	0.000	0.000	0.000	0.000	0.000	0.000
110	A	262	ALA	0	0.040	0.016	156.918	0.000	0.000	0.000	0.000	0.000	0.000
111	A	263	GLN	0	-0.028	-0.010	158.381	0.001	0.001	0.000	0.000	0.000	0.000
112	A	264	LYS	1	0.944	0.968	156.110	0.020	0.020	0.000	0.000	0.000	0.000
113	A	265	LEU	0	0.015	0.012	159.896	0.000	0.000	0.000	0.000	0.000	0.000
114	A	266	LYS	1	0.893	0.952	162.652	0.016	0.016	0.000	0.000	0.000	0.000
115	A	267	TYR	0	-0.016	-0.008	164.347	0.001	0.001	0.000	0.000	0.000	0.000
116	A	268	LYS	1	0.849	0.917	164.791	0.019	0.019	0.000	0.000	0.000	0.000
117	A	269	ALA	0	0.047	0.024	167.109	0.000	0.000	0.000	0.000	0.000	0.000
118	A	270	ILE	0	-0.009	-0.003	169.055	0.000	0.000	0.000	0.000	0.000	0.000
119	A	271	SER	0	-0.041	-0.018	169.930	0.001	0.001	0.000	0.000	0.000	0.000
120	A	272	GLU	-1	-0.856	-0.928	169.548	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	273	GLU	-1	-0.934	-0.959	173.104	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	274	LEU	0	-0.051	-0.022	174.812	0.000	0.000	0.000	0.000	0.000	0.000
123	A	275	ASP	-1	-0.911	-0.964	175.802	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	276	HIS	1	0.859	0.923	177.076	0.016	0.016	0.000	0.000	0.000	0.000
125	A	277	ALA	0	-0.025	-0.021	178.981	0.000	0.000	0.000	0.000	0.000	0.000
126	A	278	LEU	0	-0.030	-0.017	179.808	0.000	0.000	0.000	0.000	0.000	0.000
127	A	279	ASN	0	-0.030	-0.022	180.150	0.001	0.001	0.000	0.000	0.000	0.000
128	A	280	ASP	-1	-0.912	-0.935	183.267	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	281	MET	0	-0.103	-0.046	185.035	0.000	0.000	0.000	0.000	0.000	0.000
130	A	282	THR	-1	-1.002	-0.983	187.387	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:ASP)