FMO DATABASE

FMODB ID: ZGRQN

Calculation Name: 2MQB-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MQB

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	152
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1379211.116735
FMO2-HF: Nuclear repulsion	1321060.003746
FMO2-HF: Total energy	-58151.11299
FMO2-MP2: Total energy	-58321.833187

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-41.385	-36.876	6.321	-5.621	-5.208	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.893

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	GLU	-1	-0.876	-0.910	2.360	-81.600	-77.157	6.322	-5.614	-5.151	-0.067
4	A	4	LYS	1	0.871	0.933	5.370	52.237	52.303	-0.001	-0.007	-0.057	0.000
5	A	5	MET	0	-0.024	-0.013	8.507	-0.563	-0.563	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.039	0.024	11.808	0.207	0.207	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.070	0.029	15.503	-1.000	-1.000	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.078	0.061	17.861	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.029	-0.019	13.604	-0.920	-0.920	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.069	-0.022	13.637	-1.479	-1.479	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.020	-0.020	14.611	-0.429	-0.429	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.903	0.945	16.449	17.900	17.900	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.906	0.959	10.002	25.406	25.406	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.054	-0.020	15.511	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.828	0.943	18.104	13.823	13.823	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.874	-0.950	16.753	-17.563	-17.563	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.035	-0.007	17.872	0.690	0.690	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.059	-0.046	19.566	0.494	0.494	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.028	0.002	22.364	0.471	0.471	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.905	-0.948	20.836	-13.898	-13.898	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.020	-0.024	23.225	0.555	0.555	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.006	0.007	25.512	0.075	0.075	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.031	-0.016	25.915	0.377	0.377	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.089	-0.056	25.186	0.238	0.238	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.027	-0.045	28.722	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.023	0.000	27.335	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.023	-0.009	28.156	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.938	-0.974	30.516	-9.730	-9.730	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.001	-0.016	32.229	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.729	-0.865	30.017	-10.072	-10.072	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.899	-0.930	28.474	-10.766	-10.766	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.006	0.007	23.935	0.110	0.110	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.010	-0.016	25.312	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.005	0.006	19.511	0.132	0.132	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.005	-0.004	22.591	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.064	-0.043	15.992	-0.750	-0.750	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.022	0.011	17.931	0.829	0.829	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.032	0.028	15.345	-0.813	-0.813	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.978	0.983	12.228	22.444	22.444	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.040	-0.014	16.012	0.541	0.541	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.025	0.010	19.648	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.058	-0.032	20.900	0.538	0.538	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.000	-0.001	20.887	-0.520	-0.520	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.023	-0.018	19.682	0.334	0.334	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.003	0.005	21.622	-0.459	-0.459	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.061	-0.030	19.618	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.008	0.003	23.087	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.021	0.029	23.799	0.218	0.218	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.055	0.004	25.927	0.206	0.206	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.050	0.027	26.162	-0.456	-0.456	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.023	0.037	26.378	-0.538	-0.538	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.007	0.005	25.166	-0.766	-0.766	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.088	-0.084	20.242	-1.124	-1.124	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.811	-0.922	20.427	-13.456	-13.456	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.916	-0.954	19.755	-14.878	-14.878	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.008	0.013	21.522	0.309	0.309	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.009	0.003	21.237	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.004	-0.002	19.906	-0.582	-0.582	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.018	0.000	18.671	-0.171	-0.171	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.001	-0.001	16.374	-0.959	-0.959	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.039	0.024	11.074	0.432	0.432	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.047	-0.029	11.228	-3.047	-3.047	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.037	0.011	10.238	1.071	1.071	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.061	-0.043	11.406	-1.320	-1.320	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.921	0.982	13.158	14.557	14.557	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.024	0.009	15.546	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.802	0.881	18.765	12.395	12.395	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.785	-0.869	22.555	-12.017	-12.017	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	-0.016	21.697	-0.446	-0.446	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.868	-0.912	25.703	-9.766	-9.766	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.000	0.000	27.151	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.905	0.953	29.870	9.712	9.712	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.836	0.907	31.731	9.089	9.089	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.855	-0.902	34.193	-7.798	-7.798	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.098	-0.070	37.435	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.049	-0.013	35.254	0.055	0.055	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.070	0.041	36.638	0.228	0.228	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.007	-0.032	38.881	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.932	-0.952	36.548	-8.215	-8.215	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.731	-0.825	33.255	-9.488	-9.488	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.090	-0.028	36.555	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.050	-0.036	39.549	0.230	0.230	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.030	-0.021	33.558	0.188	0.188	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.064	-0.037	36.255	0.069	0.069	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.051	0.025	30.835	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.006	-0.006	32.950	0.267	0.267	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.018	-0.002	32.864	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.917	-0.958	29.549	-10.336	-10.336	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.839	-0.914	28.421	-10.776	-10.776	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.010	-0.017	27.221	-0.307	-0.307	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.046	-0.036	24.055	-0.371	-0.371	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.847	0.930	23.933	10.784	10.784	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.064	0.043	22.654	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.011	0.018	20.707	-0.788	-0.788	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.016	-0.036	19.600	-0.996	-0.996	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.062	-0.029	18.040	-0.880	-0.880	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.831	0.938	16.797	15.374	15.374	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.021	0.020	15.000	-1.362	-1.362	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.965	0.981	10.904	22.709	22.709	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.875	-0.941	11.312	-22.172	-22.172	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.855	0.929	9.035	22.273	22.273	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.015	0.001	8.908	-1.460	-1.460	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.041	-0.019	9.817	0.495	0.495	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.028	0.008	13.152	1.658	1.658	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.066	-0.038	13.178	-1.126	-1.126	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.942	-0.986	15.255	-16.546	-16.546	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.071	0.032	17.098	0.467	0.467	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.013	0.004	17.560	-0.242	-0.242	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.004	-0.028	21.219	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.014	0.000	21.250	0.216	0.216	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.003	0.000	24.436	0.415	0.415	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	0.008	25.954	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.007	-0.002	29.533	0.095	0.095	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.102	-0.020	32.934	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.041	-0.061	35.338	0.286	0.286	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.824	-0.932	38.383	-7.956	-7.956	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.892	0.954	40.824	7.007	7.007	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.066	-0.054	43.825	0.088	0.088	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.855	-0.913	45.682	-6.573	-6.573	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.103	-0.055	46.151	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.025	0.027	42.531	0.068	0.068	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.953	0.973	39.622	7.637	7.637	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.005	-0.002	37.549	0.105	0.105	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.016	-0.015	32.906	-0.168	-0.168	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	0.008	29.539	0.191	0.191	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.032	0.010	28.489	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.038	0.013	27.078	0.300	0.300	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.904	0.965	23.359	11.711	11.711	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.002	0.010	17.269	0.114	0.114	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.026	0.017	20.513	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.086	-0.035	21.035	0.373	0.373	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.787	-0.887	24.859	-10.992	-10.992	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.047	-0.024	27.615	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.027	-0.014	29.740	0.335	0.335	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.031	-0.026	31.971	0.390	0.390	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.059	0.023	32.564	-0.275	-0.275	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.046	-0.015	32.772	0.237	0.237	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.047	0.020	34.370	0.218	0.218	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.048	-0.011	36.225	0.342	0.342	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.024	-0.017	35.940	-0.277	-0.277	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.068	0.028	34.445	0.219	0.219	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.967	0.977	36.409	7.280	7.280	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.853	0.947	31.468	9.597	9.597	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.950	0.964	33.894	7.521	7.521	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.031	0.004	36.377	0.105	0.105	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.050	0.034	30.353	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.829	-0.912	31.704	-9.104	-9.104	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.844	0.903	31.249	9.836	9.836	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.011	0.026	25.265	0.050	0.050	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.027	-0.018	26.705	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.051	-0.036	21.309	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	152	ASP	-2	-1.755	-1.834	23.132	-24.559	-24.559	0.000	0.000	0.000	0.000

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