FMO DATABASE

FMODB ID: 3Z3QL

Calculation Name: 2M0M-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2M0M

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-633465.149936
FMO2-HF: Nuclear repulsion	596586.305331
FMO2-HF: Total energy	-36878.844606
FMO2-MP2: Total energy	-36986.514383

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:VAL)

Summations of interaction energy for fragment #1(A:17:VAL)

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.
-48.355	-44.922	0.302	-1.203	-2.534	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.943

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	THR	0	0.061	0.017	3.746	1.922	3.745	0.001	-0.725	-1.100	0.000
4	A	20	THR	0	0.017	0.040	2.628	2.290	3.271	0.303	-0.369	-0.916	-0.002
5	A	21	VAL	0	0.019	0.027	3.976	6.579	6.917	0.000	-0.071	-0.267	0.000
60	A	76	SER	0	-0.039	-0.026	3.857	-1.539	-1.412	-0.001	-0.023	-0.103	0.000
64	A	80	ILE	0	-0.038	-0.042	4.274	-0.366	-0.202	-0.001	-0.015	-0.148	0.000
6	A	22	ALA	0	0.003	0.021	6.159	5.278	5.278	0.000	0.000	0.000	0.000
7	A	23	SER	0	-0.017	0.001	7.674	4.600	4.600	0.000	0.000	0.000	0.000
8	A	24	THR	0	-0.015	-0.011	7.471	2.914	2.914	0.000	0.000	0.000	0.000
9	A	25	THR	0	-0.017	-0.035	9.689	3.343	3.343	0.000	0.000	0.000	0.000
10	A	26	SER	0	-0.033	-0.029	11.882	2.561	2.561	0.000	0.000	0.000	0.000
11	A	27	ARG	1	0.892	0.949	10.772	25.840	25.840	0.000	0.000	0.000	0.000
12	A	28	LEU	0	-0.025	0.003	13.068	1.261	1.261	0.000	0.000	0.000	0.000
13	A	29	SER	0	-0.028	-0.004	15.439	1.112	1.112	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.026	-0.029	17.775	1.086	1.086	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.027	-0.004	20.414	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.848	-0.919	20.185	-14.428	-14.428	0.000	0.000	0.000	0.000
17	A	33	ALA	0	0.036	0.025	17.588	0.116	0.116	0.000	0.000	0.000	0.000
18	A	34	SER	0	-0.019	-0.005	19.485	0.246	0.246	0.000	0.000	0.000	0.000
19	A	35	SER	0	-0.032	-0.013	22.238	0.528	0.528	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.803	0.893	17.000	16.616	16.616	0.000	0.000	0.000	0.000
21	A	37	ILE	0	-0.003	-0.001	17.556	0.124	0.124	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.021	-0.004	21.079	0.366	0.366	0.000	0.000	0.000	0.000
23	A	39	THR	0	0.018	-0.001	23.534	0.499	0.499	0.000	0.000	0.000	0.000
24	A	40	ALA	0	0.019	0.012	20.991	0.294	0.294	0.000	0.000	0.000	0.000
25	A	41	ALA	0	0.002	-0.008	22.974	0.208	0.208	0.000	0.000	0.000	0.000
26	A	42	SER	0	-0.033	-0.012	24.471	0.423	0.423	0.000	0.000	0.000	0.000
27	A	43	THR	0	0.005	-0.012	25.395	0.464	0.464	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.036	-0.012	21.239	0.223	0.223	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.016	-0.014	25.957	0.116	0.116	0.000	0.000	0.000	0.000
30	A	46	SER	0	-0.022	0.024	28.974	0.421	0.421	0.000	0.000	0.000	0.000
31	A	47	GLY	0	-0.021	-0.023	31.601	0.275	0.275	0.000	0.000	0.000	0.000
32	A	48	GLY	0	-0.005	0.001	32.809	0.277	0.277	0.000	0.000	0.000	0.000
33	A	49	TYR	0	-0.065	-0.039	30.521	0.038	0.038	0.000	0.000	0.000	0.000
34	A	50	LEU	0	0.029	0.017	24.190	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	51	ASN	0	0.040	0.029	27.777	0.210	0.210	0.000	0.000	0.000	0.000
36	A	52	THR	0	0.029	-0.008	25.182	-0.289	-0.289	0.000	0.000	0.000	0.000
37	A	53	ALA	0	0.006	0.006	25.934	-0.287	-0.287	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.000	-0.002	26.677	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	55	LEU	0	-0.020	0.003	19.900	-0.372	-0.372	0.000	0.000	0.000	0.000
40	A	56	PRO	0	0.050	0.016	21.109	-0.594	-0.594	0.000	0.000	0.000	0.000
41	A	57	SER	0	-0.020	-0.014	21.624	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	58	VAL	0	-0.001	-0.001	20.488	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	59	ILE	0	-0.025	-0.008	15.972	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	60	ALA	0	0.048	0.026	17.892	-0.706	-0.706	0.000	0.000	0.000	0.000
45	A	61	ASP	-1	-0.874	-0.932	20.151	-12.976	-12.976	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.021	-0.010	17.480	-0.225	-0.225	0.000	0.000	0.000	0.000
47	A	63	PHE	0	0.018	-0.007	11.927	-0.754	-0.754	0.000	0.000	0.000	0.000
48	A	64	ALA	0	0.013	0.014	16.701	-0.373	-0.373	0.000	0.000	0.000	0.000
49	A	65	GLN	0	-0.057	-0.031	19.818	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	66	VAL	0	-0.022	-0.012	13.626	-0.198	-0.198	0.000	0.000	0.000	0.000
51	A	67	GLY	0	-0.003	-0.005	16.327	-0.443	-0.443	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.029	-0.019	17.228	0.183	0.183	0.000	0.000	0.000	0.000
53	A	69	SER	0	-0.018	-0.001	18.244	0.422	0.422	0.000	0.000	0.000	0.000
54	A	70	SER	0	-0.092	-0.047	14.580	-0.474	-0.474	0.000	0.000	0.000	0.000
55	A	71	PRO	0	0.042	0.025	15.359	-1.182	-1.182	0.000	0.000	0.000	0.000
56	A	72	GLY	0	-0.033	-0.010	16.252	0.117	0.117	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.075	-0.022	10.049	-1.186	-1.186	0.000	0.000	0.000	0.000
58	A	74	SER	0	0.028	0.004	7.923	0.549	0.549	0.000	0.000	0.000	0.000
59	A	75	ASP	-1	-0.835	-0.933	9.648	-24.566	-24.566	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.802	-0.916	6.497	-37.698	-37.698	0.000	0.000	0.000	0.000
62	A	78	VAL	0	0.020	0.018	7.286	1.021	1.021	0.000	0.000	0.000	0.000
63	A	79	LEU	0	0.029	0.027	7.905	1.302	1.302	0.000	0.000	0.000	0.000
65	A	81	GLN	0	-0.009	-0.037	7.703	0.134	0.134	0.000	0.000	0.000	0.000
66	A	82	VAL	0	-0.007	0.010	11.079	1.357	1.357	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.006	-0.002	7.666	1.225	1.225	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.010	-0.009	8.988	1.124	1.124	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.756	-0.854	12.251	-16.564	-16.564	0.000	0.000	0.000	0.000
70	A	86	ILE	0	0.030	0.030	15.219	1.162	1.162	0.000	0.000	0.000	0.000
71	A	87	VAL	0	-0.026	-0.010	12.797	0.887	0.887	0.000	0.000	0.000	0.000
72	A	88	SER	0	0.006	0.003	15.866	1.155	1.155	0.000	0.000	0.000	0.000
73	A	89	SER	0	-0.015	-0.019	17.599	0.902	0.902	0.000	0.000	0.000	0.000
74	A	90	LEU	0	0.018	0.003	17.797	0.729	0.729	0.000	0.000	0.000	0.000
75	A	91	ILE	0	-0.002	-0.009	17.609	0.600	0.600	0.000	0.000	0.000	0.000
76	A	92	HIS	0	-0.028	-0.007	20.744	0.884	0.884	0.000	0.000	0.000	0.000
77	A	93	ILE	0	0.005	0.025	23.422	0.532	0.532	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.014	-0.020	22.585	0.479	0.479	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.094	-0.047	24.726	0.389	0.389	0.000	0.000	0.000	0.000
80	A	96	SER	0	-0.014	-0.001	26.332	0.415	0.415	0.000	0.000	0.000	0.000
81	A	97	SER	0	-0.051	-0.021	27.802	0.373	0.373	0.000	0.000	0.000	0.000
82	A	98	SER	0	-0.012	-0.019	29.459	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	99	VAL	0	-0.042	-0.018	26.798	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.029	0.029	30.103	0.192	0.192	0.000	0.000	0.000	0.000
85	A	101	GLN	0	-0.023	-0.019	31.813	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	102	VAL	0	0.014	0.012	27.570	0.032	0.032	0.000	0.000	0.000	0.000
87	A	103	ASP	-1	-0.858	-0.933	30.761	-9.561	-9.561	0.000	0.000	0.000	0.000
88	A	104	PHE	0	-0.009	-0.021	24.102	-0.294	-0.294	0.000	0.000	0.000	0.000
89	A	105	SER	0	-0.002	-0.009	27.817	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	106	SER	0	0.030	0.026	27.744	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	107	VAL	0	-0.009	0.003	23.083	-0.314	-0.314	0.000	0.000	0.000	0.000
92	A	108	GLY	0	0.020	0.019	23.091	-0.488	-0.488	0.000	0.000	0.000	0.000
93	A	109	SER	0	0.042	0.004	23.972	-0.317	-0.317	0.000	0.000	0.000	0.000
94	A	110	SER	0	-0.041	-0.011	22.245	-0.211	-0.211	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.005	-0.008	19.364	-0.538	-0.538	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.014	-0.007	19.555	-0.526	-0.526	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.011	0.007	21.689	-0.149	-0.149	0.000	0.000	0.000	0.000
98	A	114	VAL	0	0.015	0.018	15.784	-0.168	-0.168	0.000	0.000	0.000	0.000
99	A	115	GLY	0	-0.012	-0.014	17.037	-0.582	-0.582	0.000	0.000	0.000	0.000
100	A	116	GLN	0	-0.031	-0.014	18.101	0.073	0.073	0.000	0.000	0.000	0.000
101	A	117	SER	0	-0.018	-0.021	18.916	0.377	0.377	0.000	0.000	0.000	0.000
102	A	118	MET	0	-0.021	-0.018	12.382	-0.407	-0.407	0.000	0.000	0.000	0.000
103	A	119	GLN	0	0.000	-0.001	16.440	-0.668	-0.668	0.000	0.000	0.000	0.000
104	A	120	VAL	0	0.030	0.022	18.910	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	121	VAL	0	-0.074	-0.033	14.230	0.083	0.083	0.000	0.000	0.000	0.000
106	A	122	MET	0	-0.103	-0.052	14.091	-1.101	-1.101	0.000	0.000	0.000	0.000
107	A	123	GLY	-1	-0.936	-0.944	17.323	-12.905	-12.905	0.000	0.000	0.000	0.000

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