FMO DATABASE

FMODB ID: GV8L1

Calculation Name: 2DO4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DO4

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: SolutionNMR

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-643712.540778
FMO2-HF: Nuclear repulsion	605268.742444
FMO2-HF: Total energy	-38443.798335
FMO2-MP2: Total energy	-38553.173599

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:784:GLY)

Summations of interaction energy for fragment #1(A:784:GLY)

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.
0.49399999999999	1.215	0.006	-0.437	-0.29	-0.001

Interaction energy analysis for fragmet #1(A:784:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.927

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	786	SER	0	0.001	-0.021	3.822	-6.062	-5.341	0.006	-0.437	-0.290	-0.001
4	A	787	GLY	0	0.014	0.023	6.536	3.360	3.360	0.000	0.000	0.000	0.000
5	A	788	SER	0	0.010	0.007	9.607	0.587	0.587	0.000	0.000	0.000	0.000
6	A	789	SER	0	0.000	-0.009	12.822	1.256	1.256	0.000	0.000	0.000	0.000
7	A	790	GLY	0	0.013	0.020	14.238	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	791	VAL	0	0.000	-0.004	11.316	-1.888	-1.888	0.000	0.000	0.000	0.000
9	A	792	PHE	0	0.023	0.005	11.583	1.707	1.707	0.000	0.000	0.000	0.000
10	A	793	ARG	1	0.891	0.934	11.396	18.478	18.478	0.000	0.000	0.000	0.000
11	A	794	TYR	0	0.045	0.025	8.546	0.774	0.774	0.000	0.000	0.000	0.000
12	A	795	SER	0	0.017	0.011	8.513	1.291	1.291	0.000	0.000	0.000	0.000
13	A	796	THR	0	-0.012	-0.005	10.397	1.411	1.411	0.000	0.000	0.000	0.000
14	A	797	SER	0	-0.025	-0.017	11.172	-2.014	-2.014	0.000	0.000	0.000	0.000
15	A	798	LEU	0	0.009	0.032	7.686	0.806	0.806	0.000	0.000	0.000	0.000
16	A	799	GLU	-1	-0.897	-0.938	11.531	-20.035	-20.035	0.000	0.000	0.000	0.000
17	A	800	LYS	1	0.906	0.928	10.488	23.166	23.166	0.000	0.000	0.000	0.000
18	A	801	HIS	0	0.049	0.021	14.146	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	802	LYS	1	0.842	0.930	16.419	18.237	18.237	0.000	0.000	0.000	0.000
20	A	803	LEU	0	-0.012	0.003	16.548	-1.145	-1.145	0.000	0.000	0.000	0.000
21	A	804	PHE	0	0.013	0.003	16.411	0.574	0.574	0.000	0.000	0.000	0.000
22	A	805	ILE	0	0.023	0.011	18.366	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	806	SER	0	-0.039	-0.027	20.243	0.099	0.099	0.000	0.000	0.000	0.000
24	A	807	GLY	0	0.065	0.028	22.145	0.107	0.107	0.000	0.000	0.000	0.000
25	A	808	LEU	0	0.009	0.010	25.138	0.416	0.416	0.000	0.000	0.000	0.000
26	A	809	PRO	0	0.016	0.009	27.652	0.082	0.082	0.000	0.000	0.000	0.000
27	A	810	PHE	0	-0.039	-0.047	30.306	0.092	0.092	0.000	0.000	0.000	0.000
28	A	811	SER	0	-0.026	-0.013	32.982	0.127	0.127	0.000	0.000	0.000	0.000
29	A	812	CYS	0	-0.047	0.012	30.159	0.161	0.161	0.000	0.000	0.000	0.000
30	A	813	THR	0	0.026	0.022	32.941	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	814	LYS	1	0.905	0.936	30.032	10.247	10.247	0.000	0.000	0.000	0.000
32	A	815	GLU	-1	-0.886	-0.941	32.195	-8.622	-8.622	0.000	0.000	0.000	0.000
33	A	816	GLU	-1	-0.774	-0.888	33.445	-9.207	-9.207	0.000	0.000	0.000	0.000
34	A	817	LEU	0	0.005	0.001	26.022	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	818	GLU	-1	-0.930	-0.970	29.490	-9.973	-9.973	0.000	0.000	0.000	0.000
36	A	819	GLU	-1	-0.997	-1.006	31.172	-8.874	-8.874	0.000	0.000	0.000	0.000
37	A	820	ILE	0	0.017	0.000	29.137	0.002	0.002	0.000	0.000	0.000	0.000
38	A	821	CYS	0	-0.046	-0.022	26.768	-0.421	-0.421	0.000	0.000	0.000	0.000
39	A	822	LYS	1	0.937	0.977	28.443	8.933	8.933	0.000	0.000	0.000	0.000
40	A	823	ALA	0	-0.046	-0.007	30.980	0.186	0.186	0.000	0.000	0.000	0.000
41	A	824	HIS	0	-0.018	-0.003	26.690	0.006	0.006	0.000	0.000	0.000	0.000
42	A	825	GLY	0	-0.027	-0.025	27.695	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	826	THR	0	-0.009	-0.013	27.813	0.164	0.164	0.000	0.000	0.000	0.000
44	A	827	VAL	0	0.018	0.018	26.611	-0.564	-0.564	0.000	0.000	0.000	0.000
45	A	828	LYS	1	0.842	0.923	24.843	11.973	11.973	0.000	0.000	0.000	0.000
46	A	829	ASP	-1	-0.864	-0.936	25.732	-11.179	-11.179	0.000	0.000	0.000	0.000
47	A	830	LEU	0	0.016	0.014	25.761	-0.378	-0.378	0.000	0.000	0.000	0.000
48	A	831	ARG	1	0.922	0.971	24.529	12.098	12.098	0.000	0.000	0.000	0.000
49	A	832	LEU	0	0.073	0.038	25.270	-0.459	-0.459	0.000	0.000	0.000	0.000
50	A	833	VAL	0	-0.021	-0.008	22.659	0.167	0.167	0.000	0.000	0.000	0.000
51	A	834	THR	0	0.011	0.010	26.111	0.080	0.080	0.000	0.000	0.000	0.000
52	A	835	ASN	0	-0.007	-0.010	28.054	-0.523	-0.523	0.000	0.000	0.000	0.000
53	A	836	ARG	1	0.963	0.960	29.398	10.578	10.578	0.000	0.000	0.000	0.000
54	A	837	ALA	0	0.004	0.015	32.504	0.198	0.198	0.000	0.000	0.000	0.000
55	A	838	GLY	0	0.038	0.022	33.662	0.213	0.213	0.000	0.000	0.000	0.000
56	A	839	LYS	1	0.930	0.965	33.093	8.772	8.772	0.000	0.000	0.000	0.000
57	A	840	PRO	0	0.075	0.046	30.172	-0.331	-0.331	0.000	0.000	0.000	0.000
58	A	841	LYS	1	0.904	0.929	24.886	12.449	12.449	0.000	0.000	0.000	0.000
59	A	842	GLY	0	0.051	0.038	26.039	-0.341	-0.341	0.000	0.000	0.000	0.000
60	A	843	LEU	0	-0.044	-0.009	20.721	-0.316	-0.316	0.000	0.000	0.000	0.000
61	A	844	ALA	0	-0.016	-0.011	22.776	0.622	0.622	0.000	0.000	0.000	0.000
62	A	845	TYR	0	-0.001	0.004	16.705	-0.409	-0.409	0.000	0.000	0.000	0.000
63	A	846	VAL	0	0.027	0.012	21.230	0.808	0.808	0.000	0.000	0.000	0.000
64	A	847	GLU	-1	-0.882	-0.939	21.042	-15.651	-15.651	0.000	0.000	0.000	0.000
65	A	848	TYR	0	0.001	-0.015	21.597	0.504	0.504	0.000	0.000	0.000	0.000
66	A	849	GLU	-1	-0.909	-0.968	22.638	-11.559	-11.559	0.000	0.000	0.000	0.000
67	A	850	ASN	0	-0.014	0.002	22.514	-0.537	-0.537	0.000	0.000	0.000	0.000
68	A	851	GLU	-1	-0.834	-0.929	15.003	-20.631	-20.631	0.000	0.000	0.000	0.000
69	A	852	SER	0	-0.025	-0.015	19.512	-0.280	-0.280	0.000	0.000	0.000	0.000
70	A	853	GLN	0	0.029	0.019	21.766	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	854	ALA	0	0.053	0.037	19.263	0.171	0.171	0.000	0.000	0.000	0.000
72	A	855	SER	0	-0.006	-0.006	18.508	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	856	GLN	0	0.002	-0.004	19.638	0.356	0.356	0.000	0.000	0.000	0.000
74	A	857	ALA	0	0.035	0.020	22.822	0.323	0.323	0.000	0.000	0.000	0.000
75	A	858	VAL	0	-0.006	-0.012	17.188	0.159	0.159	0.000	0.000	0.000	0.000
76	A	859	MET	0	-0.049	-0.030	20.127	0.185	0.185	0.000	0.000	0.000	0.000
77	A	860	LYS	1	0.905	0.972	21.904	11.675	11.675	0.000	0.000	0.000	0.000
78	A	861	MET	0	0.011	-0.014	23.158	0.220	0.220	0.000	0.000	0.000	0.000
79	A	862	ASP	-1	-0.906	-0.949	19.431	-16.175	-16.175	0.000	0.000	0.000	0.000
80	A	863	GLY	0	0.024	0.026	21.855	0.236	0.236	0.000	0.000	0.000	0.000
81	A	864	MET	0	-0.038	0.009	24.304	0.528	0.528	0.000	0.000	0.000	0.000
82	A	865	THR	0	-0.005	-0.014	27.311	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	866	ILE	0	-0.009	-0.020	28.330	0.205	0.205	0.000	0.000	0.000	0.000
84	A	867	LYS	1	0.834	0.891	31.662	8.785	8.785	0.000	0.000	0.000	0.000
85	A	868	GLU	-1	-0.908	-0.944	34.680	-8.806	-8.806	0.000	0.000	0.000	0.000
86	A	869	ASN	0	-0.012	-0.006	29.155	-0.225	-0.225	0.000	0.000	0.000	0.000
87	A	870	ILE	0	0.012	0.019	25.817	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	871	ILE	0	-0.047	-0.004	23.812	-0.299	-0.299	0.000	0.000	0.000	0.000
89	A	872	LYS	1	0.908	0.937	16.749	17.417	17.417	0.000	0.000	0.000	0.000
90	A	873	VAL	0	-0.004	-0.002	18.448	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	874	ALA	0	-0.023	-0.012	13.747	-0.706	-0.706	0.000	0.000	0.000	0.000
92	A	875	ILE	0	0.021	0.013	12.649	0.671	0.671	0.000	0.000	0.000	0.000
93	A	876	SER	0	-0.039	-0.026	12.917	-1.604	-1.604	0.000	0.000	0.000	0.000
94	A	877	ASN	0	0.018	0.002	6.696	1.561	1.561	0.000	0.000	0.000	0.000
95	A	878	SER	0	-0.059	-0.024	8.746	-3.388	-3.388	0.000	0.000	0.000	0.000
96	A	879	GLY	0	0.059	0.017	10.341	2.378	2.378	0.000	0.000	0.000	0.000
97	A	880	PRO	0	-0.043	-0.013	10.928	0.897	0.897	0.000	0.000	0.000	0.000
98	A	881	SER	0	-0.032	-0.015	9.986	-3.431	-3.431	0.000	0.000	0.000	0.000
99	A	882	SER	0	-0.018	-0.016	8.463	1.717	1.717	0.000	0.000	0.000	0.000
100	A	883	GLY	-1	-0.945	-0.952	8.759	-30.132	-30.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:784:GLY)