FMO DATABASE

FMODB ID: 7N3MK

Calculation Name: 2MQA-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MQA

Chain ID: A

ChEMBL ID:

UniProt ID: Q2LC34

Base Structure: SolutionNMR

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-828014.95295
FMO2-HF: Nuclear repulsion	785206.390901
FMO2-HF: Total energy	-42808.56205
FMO2-MP2: Total energy	-42933.114315

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-61.396	-58.479	0.749	-1.554	-2.111	-0.01

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.939

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	19	ALA	0	0.052	0.026	3.756	5.163	6.155	-0.002	-0.388	-0.602	0.000
4	A	20	PHE	0	0.016	0.020	3.677	7.893	8.477	0.004	-0.171	-0.416	0.000
87	A	103	ASN	0	-0.029	-0.010	4.360	-6.760	-6.546	-0.001	-0.029	-0.184	0.000
90	A	106	ALA	0	-0.052	-0.027	2.680	-3.185	-2.611	0.191	-0.363	-0.402	-0.004
91	A	107	ASN	0	-0.037	-0.012	4.597	2.709	2.678	-0.001	-0.018	0.050	0.000
95	A	111	ILE	0	-0.003	-0.006	2.400	-0.325	0.259	0.558	-0.585	-0.557	-0.006
5	A	21	ALA	0	0.055	0.035	5.005	7.585	7.585	0.000	0.000	0.000	0.000
6	A	22	GLN	0	0.042	0.035	6.823	5.213	5.213	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.048	-0.030	8.093	4.854	4.854	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.015	0.002	9.802	2.696	2.696	0.000	0.000	0.000	0.000
9	A	25	SER	0	0.009	-0.017	10.351	2.855	2.855	0.000	0.000	0.000	0.000
10	A	26	SER	0	-0.025	-0.003	12.526	2.377	2.377	0.000	0.000	0.000	0.000
11	A	27	ASN	0	0.016	0.001	14.528	1.635	1.635	0.000	0.000	0.000	0.000
12	A	28	LEU	0	-0.013	0.003	15.332	1.155	1.155	0.000	0.000	0.000	0.000
13	A	29	LEU	0	-0.007	-0.016	14.960	1.102	1.102	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.008	-0.002	18.273	0.945	0.945	0.000	0.000	0.000	0.000
15	A	31	SER	0	-0.065	-0.022	19.685	0.718	0.718	0.000	0.000	0.000	0.000
16	A	32	GLY	0	-0.005	-0.005	21.915	0.257	0.257	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.870	-0.941	25.181	-11.304	-11.304	0.000	0.000	0.000	0.000
18	A	34	PHE	0	0.002	-0.015	18.420	0.173	0.173	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.030	0.014	22.852	0.186	0.186	0.000	0.000	0.000	0.000
20	A	36	GLN	0	-0.002	0.010	23.988	0.568	0.568	0.000	0.000	0.000	0.000
21	A	37	MET	0	-0.011	0.009	24.359	0.378	0.378	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.024	-0.023	20.772	0.126	0.126	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.035	-0.020	24.996	0.050	0.050	0.000	0.000	0.000	0.000
24	A	40	SER	0	-0.052	-0.020	27.757	0.409	0.409	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.002	-0.002	26.347	0.457	0.457	0.000	0.000	0.000	0.000
26	A	42	THR	0	-0.057	-0.022	29.720	0.244	0.244	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.029	-0.019	29.020	0.374	0.374	0.000	0.000	0.000	0.000
28	A	44	THR	0	0.028	0.006	24.318	-0.416	-0.416	0.000	0.000	0.000	0.000
29	A	45	ASP	-1	-0.926	-0.956	24.732	-11.755	-11.755	0.000	0.000	0.000	0.000
30	A	46	GLN	0	0.032	0.009	25.657	-0.441	-0.441	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.004	0.012	23.022	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	48	VAL	0	0.021	0.014	20.655	-0.855	-0.855	0.000	0.000	0.000	0.000
33	A	49	SER	0	0.039	0.034	21.141	-0.733	-0.733	0.000	0.000	0.000	0.000
34	A	50	VAL	0	-0.009	0.016	20.969	-0.268	-0.268	0.000	0.000	0.000	0.000
35	A	51	ALA	0	0.010	-0.003	17.223	-0.677	-0.677	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.049	-0.065	17.090	-0.878	-0.878	0.000	0.000	0.000	0.000
37	A	53	SER	0	0.035	0.023	18.473	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	54	VAL	0	-0.030	-0.013	15.592	-0.338	-0.338	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.007	-0.004	13.726	-0.916	-0.916	0.000	0.000	0.000	0.000
40	A	56	GLN	0	-0.004	0.002	14.376	-0.478	-0.478	0.000	0.000	0.000	0.000
41	A	57	ASN	0	0.005	0.026	16.776	-0.248	-0.248	0.000	0.000	0.000	0.000
42	A	58	VAL	0	-0.017	-0.017	9.948	-0.405	-0.405	0.000	0.000	0.000	0.000
43	A	59	GLY	0	-0.003	-0.009	12.765	-0.773	-0.773	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.022	-0.017	13.839	0.206	0.206	0.000	0.000	0.000	0.000
45	A	61	GLN	0	-0.037	-0.015	13.524	0.311	0.311	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.012	-0.006	9.449	-0.708	-0.708	0.000	0.000	0.000	0.000
47	A	63	GLY	0	-0.025	0.004	13.898	0.483	0.483	0.000	0.000	0.000	0.000
48	A	64	LEU	0	-0.030	-0.031	12.771	-0.126	-0.126	0.000	0.000	0.000	0.000
49	A	65	ASP	-1	-0.885	-0.924	16.898	-14.065	-14.065	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.021	0.006	19.201	-0.473	-0.473	0.000	0.000	0.000	0.000
51	A	67	ASN	0	0.005	-0.010	21.032	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	68	ALA	0	0.004	0.010	16.819	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	69	MET	0	0.022	0.008	13.369	-0.796	-0.796	0.000	0.000	0.000	0.000
54	A	70	ASN	0	-0.022	-0.005	17.358	-0.279	-0.279	0.000	0.000	0.000	0.000
55	A	71	SER	0	0.022	0.010	18.275	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	72	LEU	0	-0.045	-0.011	10.977	-0.361	-0.361	0.000	0.000	0.000	0.000
57	A	73	LEU	0	-0.003	-0.011	14.518	-0.949	-0.949	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.020	0.012	16.415	0.289	0.289	0.000	0.000	0.000	0.000
59	A	75	ALA	0	-0.030	-0.008	13.655	0.310	0.310	0.000	0.000	0.000	0.000
60	A	76	VAL	0	0.023	0.008	13.892	0.055	0.055	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.017	0.001	15.453	0.656	0.656	0.000	0.000	0.000	0.000
62	A	78	GLY	0	0.033	0.017	18.822	0.576	0.576	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.024	-0.023	13.264	-0.228	-0.228	0.000	0.000	0.000	0.000
64	A	80	VAL	0	0.008	-0.001	17.166	0.305	0.305	0.000	0.000	0.000	0.000
65	A	81	SER	0	-0.004	0.019	19.239	0.622	0.622	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.079	-0.054	19.622	0.403	0.403	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.021	-0.006	17.263	0.232	0.232	0.000	0.000	0.000	0.000
68	A	84	GLY	0	0.076	0.035	21.865	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	85	ASN	0	-0.057	-0.040	24.347	0.634	0.634	0.000	0.000	0.000	0.000
70	A	86	ALA	0	-0.041	-0.020	23.155	0.348	0.348	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.020	0.019	21.323	-0.658	-0.658	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.001	-0.009	21.612	-0.459	-0.459	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.863	-0.905	19.839	-16.125	-16.125	0.000	0.000	0.000	0.000
74	A	90	ALA	0	0.029	0.017	18.013	-0.810	-0.810	0.000	0.000	0.000	0.000
75	A	91	SER	0	-0.040	-0.022	15.195	-1.612	-1.612	0.000	0.000	0.000	0.000
76	A	92	ALA	0	0.029	0.013	14.627	-1.878	-1.878	0.000	0.000	0.000	0.000
77	A	93	TYR	0	0.050	0.010	16.006	-0.902	-0.902	0.000	0.000	0.000	0.000
78	A	94	ALA	0	0.007	-0.002	12.762	-0.641	-0.641	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.061	-0.035	10.923	-3.908	-3.908	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.012	0.015	11.131	-1.807	-1.807	0.000	0.000	0.000	0.000
81	A	97	ILE	0	0.023	0.006	12.387	-0.599	-0.599	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.047	-0.038	7.737	-1.274	-1.274	0.000	0.000	0.000	0.000
83	A	99	SER	0	-0.010	-0.002	7.071	-5.926	-5.926	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.011	0.018	8.003	-1.505	-1.505	0.000	0.000	0.000	0.000
85	A	101	ILE	0	0.021	0.004	8.284	-0.461	-0.461	0.000	0.000	0.000	0.000
86	A	102	GLY	0	-0.016	-0.012	4.914	-1.795	-1.795	0.000	0.000	0.000	0.000
88	A	104	VAL	0	0.031	0.013	6.868	-0.506	-0.506	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.015	-0.012	5.316	0.127	0.127	0.000	0.000	0.000	0.000
92	A	108	SER	0	-0.007	0.007	7.983	3.551	3.551	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.018	0.001	7.625	2.239	2.239	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.073	-0.045	5.798	-7.927	-7.927	0.000	0.000	0.000	0.000
96	A	112	SER	0	0.002	-0.007	6.726	1.575	1.575	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.905	-0.943	10.337	-19.202	-19.202	0.000	0.000	0.000	0.000
98	A	114	SER	0	-0.029	-0.017	11.552	0.245	0.245	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.015	-0.011	10.761	0.299	0.299	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.016	0.025	6.362	0.323	0.323	0.000	0.000	0.000	0.000
101	A	117	SER	0	-0.021	-0.029	8.112	-0.169	-0.169	0.000	0.000	0.000	0.000
102	A	118	SER	0	0.028	0.025	11.405	0.912	0.912	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.100	0.051	9.788	0.891	0.891	0.000	0.000	0.000	0.000
104	A	120	ALA	0	-0.006	-0.003	9.573	0.366	0.366	0.000	0.000	0.000	0.000
105	A	121	SER	0	-0.015	-0.006	11.308	1.356	1.356	0.000	0.000	0.000	0.000
106	A	122	SER	0	0.023	0.001	14.882	1.337	1.337	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.025	0.010	12.827	0.971	0.971	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.018	0.001	14.351	0.741	0.741	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.026	0.009	15.942	1.264	1.264	0.000	0.000	0.000	0.000
110	A	126	SER	0	0.018	-0.010	18.197	1.128	1.128	0.000	0.000	0.000	0.000
111	A	127	VAL	0	-0.014	0.001	17.114	0.665	0.665	0.000	0.000	0.000	0.000
112	A	128	THR	0	-0.018	-0.019	19.606	0.651	0.651	0.000	0.000	0.000	0.000
113	A	129	THR	0	-0.037	-0.019	21.938	0.718	0.718	0.000	0.000	0.000	0.000
114	A	130	THR	0	-0.021	-0.005	22.724	0.809	0.809	0.000	0.000	0.000	0.000
115	A	131	LEU	0	0.005	-0.007	23.033	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	132	THR	0	-0.040	-0.015	25.799	0.550	0.550	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.088	-0.049	27.434	0.408	0.408	0.000	0.000	0.000	0.000
118	A	134	TYR	0	0.024	0.006	28.562	0.425	0.425	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.015	0.022	29.979	0.318	0.318	0.000	0.000	0.000	0.000
120	A	136	PRO	0	0.019	-0.008	28.332	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	137	ALA	0	-0.010	-0.013	29.192	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	138	VAL	0	-0.006	0.005	28.619	0.075	0.075	0.000	0.000	0.000	0.000
123	A	139	PHE	0	-0.013	-0.018	21.063	-0.377	-0.377	0.000	0.000	0.000	0.000
124	A	140	TYR	0	-0.094	-0.055	26.823	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	141	ALA	-1	-0.931	-0.930	28.539	-9.789	-9.789	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)