FMO DATABASE

FMODB ID: 2MM6R

Calculation Name: 2ROH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ROH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LL45

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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-863089.387562
FMO2-HF: Nuclear repulsion	815847.27245
FMO2-HF: Total energy	-47242.115112
FMO2-MP2: Total energy	-47384.030091

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.
5.076	6.127	-0.014	-0.395	-0.641	-0.001

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 : 0.840 / q_NPA : 0.905

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	PRO	0	0.022	0.012	3.837	-0.313	0.709	-0.013	-0.386	-0.623	-0.001
4	A	4	PHE	0	0.038	0.009	4.468	-2.436	-2.407	-0.001	-0.009	-0.018	0.000
5	A	5	ALA	0	-0.019	-0.006	8.864	1.204	1.204	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.885	-0.931	10.505	-26.127	-26.127	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.011	-0.024	13.286	0.526	0.526	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.038	-0.011	14.230	0.555	0.555	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.001	-0.001	15.590	0.761	0.761	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.015	18.727	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.011	-0.017	20.845	0.364	0.364	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.049	-0.007	22.609	0.479	0.479	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.045	0.033	26.048	0.280	0.280	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.002	-0.011	28.471	0.157	0.157	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.004	0.007	32.299	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.003	0.003	34.934	0.159	0.159	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.014	0.003	38.663	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.024	0.015	41.453	0.138	0.138	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.978	0.975	44.397	7.197	7.197	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.027	0.022	48.157	0.107	0.107	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.913	0.945	51.515	6.224	6.224	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.952	0.972	54.360	5.502	5.502	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.012	0.023	58.195	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.870	-0.937	60.969	-5.187	-5.187	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.066	-0.041	63.073	0.056	0.056	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.052	0.029	66.908	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.026	-0.004	69.727	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.882	0.934	71.432	4.496	4.496	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.974	0.985	75.340	4.146	4.146	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.051	0.024	78.854	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.836	0.907	77.164	4.234	4.234	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.968	0.982	82.721	3.669	3.669	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.035	0.018	84.716	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.015	-0.013	80.651	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.037	0.021	86.375	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.067	0.028	85.056	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.078	0.039	85.266	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.912	-0.958	85.974	-3.756	-3.756	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.060	-0.032	80.545	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.820	-0.889	81.327	-4.001	-4.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.040	0.030	81.624	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.086	-0.045	79.118	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.057	-0.038	76.183	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.877	-0.932	77.108	-4.088	-4.088	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.017	-0.006	78.003	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.079	-0.054	73.174	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.925	-0.961	73.138	-4.475	-4.475	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.004	-0.001	73.238	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.071	-0.038	73.137	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.079	0.048	69.525	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.110	-0.082	67.162	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.045	0.042	68.477	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.900	0.949	70.562	4.448	4.448	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.058	0.008	71.687	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.898	0.947	75.466	4.327	4.327	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.823	-0.920	76.939	-4.199	-4.199	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	0.017	76.205	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.841	0.920	79.109	3.860	3.860	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.067	-0.030	81.725	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	ARG	1	1.015	1.012	79.904	4.049	4.049	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.012	0.003	82.314	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.090	0.020	83.813	0.045	0.045	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-1.004	-0.996	86.915	-3.781	-3.781	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.004	-0.002	88.485	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.034	0.032	88.973	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.039	0.029	91.139	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.016	-0.008	86.338	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.858	0.909	84.347	3.840	3.840	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.012	-0.003	81.241	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.050	0.026	78.638	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.038	0.017	75.101	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.853	-0.912	77.314	-4.014	-4.014	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.038	0.025	79.368	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.992	1.002	69.799	4.612	4.612	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.792	-0.889	74.036	-4.454	-4.454	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.853	0.940	75.277	3.990	3.990	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.113	0.064	69.229	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.985	1.002	66.851	4.819	4.819	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.071	-0.060	71.853	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.003	0.016	74.296	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.071	0.031	69.234	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.018	0.000	66.948	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.031	-0.038	70.677	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.011	0.008	72.763	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.048	-0.018	67.554	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.030	-0.003	68.422	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.035	0.011	69.160	0.035	0.035	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.069	0.025	70.545	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.008	0.004	71.213	0.100	0.100	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.005	-0.009	71.989	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.896	0.982	72.379	4.494	4.494	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.861	0.927	76.004	4.228	4.228	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.003	0.000	79.555	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.018	-0.012	80.674	0.041	0.041	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.000	-0.002	83.250	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.011	-0.002	81.178	0.038	0.038	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.033	0.034	82.530	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.039	-0.015	76.560	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.813	-0.906	77.516	-4.068	-4.068	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.032	-0.018	77.901	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.047	-0.033	74.847	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.914	-0.956	72.954	-4.574	-4.574	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.882	0.928	72.732	4.057	4.057	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.027	-0.019	73.015	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.053	-0.025	68.869	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.033	0.027	68.341	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.029	0.023	68.305	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.075	-0.045	64.019	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.003	-0.003	64.212	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.003	-0.014	63.781	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.031	-0.006	64.750	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.107	-0.029	61.161	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.080	-0.051	57.075	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.847	-0.912	59.186	-5.513	-5.513	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.031	-0.020	61.242	0.120	0.120	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.025	-0.010	62.442	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.062	0.016	63.324	0.077	0.077	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.896	0.950	55.924	5.744	5.744	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.016	0.010	60.315	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.009	0.008	62.828	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.073	-0.057	60.598	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	122	LEU	-1	-0.906	-0.924	63.596	-5.029	-5.029	0.000	0.000	0.000	0.000

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