FMO DATABASE

FMODB ID: QLNRY

Calculation Name: 2D1U-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2D1U

Chain ID: A

ChEMBL ID:

UniProt ID: P13036

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-584574.711375
FMO2-HF: Nuclear repulsion	546033.813744
FMO2-HF: Total energy	-38540.897631
FMO2-MP2: Total energy	-38655.698167

3D Structure

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:ALA)

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

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.
-208.346	-197.954	3.431	-6.902	-6.921	-0.081

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.909

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

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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	VAL	0	-0.009	-0.001	3.490	4.765	5.962	0.001	-0.455	-0.742	0.000
20	A	20	HIS	0	-0.018	-0.005	3.505	5.959	6.200	0.003	-0.052	-0.192	0.000
43	A	43	ASP	-1	-0.931	-0.975	2.490	-63.940	-62.499	0.264	-0.584	-1.121	-0.005
44	A	44	TYR	0	0.020	0.019	2.841	-7.329	-4.967	0.967	-1.480	-1.848	-0.018
45	A	45	ASP	-1	-0.898	-0.965	2.261	-100.426	-95.328	2.196	-4.312	-2.983	-0.058
46	A	46	VAL	0	0.013	0.010	3.847	5.838	5.891	0.000	-0.019	-0.035	0.000
4	A	4	ASN	0	-0.020	-0.004	6.151	0.116	0.116	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.046	-0.019	9.176	1.632	1.632	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.005	0.009	12.319	0.385	0.385	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.041	0.021	16.121	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.048	0.029	18.090	0.457	0.457	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.058	-0.058	19.922	1.003	1.003	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.038	18.293	-0.692	-0.692	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.814	-0.905	17.791	-15.077	-15.077	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.973	0.992	17.831	15.766	15.766	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.053	0.028	14.479	-0.931	-0.931	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.028	0.003	13.162	-1.827	-1.827	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.010	-0.013	13.489	-0.795	-0.795	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.080	-0.035	12.002	0.616	0.616	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.094	0.037	8.551	-1.384	-1.384	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	0.011	8.733	-1.989	-1.989	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.052	-0.029	10.788	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.044	-0.020	6.123	-3.852	-3.852	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.026	0.003	7.511	0.403	0.403	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.054	-0.030	10.767	0.897	0.897	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.039	-0.018	12.951	0.887	0.887	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.008	0.005	15.085	-0.444	-0.444	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.020	-0.006	17.314	0.535	0.535	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.044	0.016	19.599	-0.179	-0.179	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.844	-0.921	22.113	-11.343	-11.343	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.011	-0.021	23.861	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.023	-0.018	24.985	0.109	0.109	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.032	0.020	26.491	0.291	0.291	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.057	-0.019	21.815	-0.301	-0.301	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.816	0.890	23.173	12.654	12.654	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.037	0.025	26.931	0.361	0.361	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.883	0.958	23.075	12.540	12.540	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.025	-0.024	21.734	-0.591	-0.591	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.034	-0.029	16.205	0.368	0.368	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.049	0.029	15.844	0.814	0.814	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.022	0.018	14.000	-0.625	-0.625	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.016	0.025	6.120	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.003	-0.021	9.652	-0.224	-0.224	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.036	0.024	6.992	3.264	3.264	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.901	-0.955	7.376	-22.806	-22.806	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.023	-0.015	5.577	3.887	3.887	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.026	-0.001	6.401	1.475	1.475	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	-0.008	7.190	3.554	3.554	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.003	-0.022	10.499	2.784	2.784	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.019	-0.007	9.357	1.417	1.417	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.039	-0.005	10.745	1.210	1.210	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.072	-0.029	13.220	1.729	1.729	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.890	-0.942	14.387	-18.324	-18.324	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.008	0.009	16.323	0.475	0.475	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.038	-0.030	19.896	0.633	0.633	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.012	0.010	19.144	0.467	0.467	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.029	-0.014	19.119	0.777	0.777	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.067	-0.028	18.679	-0.627	-0.627	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.054	0.015	14.669	0.287	0.287	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.885	0.954	17.731	13.975	13.975	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.014	0.018	17.952	0.123	0.123	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.031	-0.013	19.457	0.808	0.808	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.006	-0.013	21.214	0.771	0.771	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.082	-0.040	18.613	-0.799	-0.799	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.077	0.041	12.546	-0.428	-0.428	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.006	0.012	15.796	-0.976	-0.976	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.006	-0.012	14.209	0.727	0.727	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.018	-0.030	18.058	0.102	0.102	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.005	-0.007	16.400	-0.678	-0.678	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.807	-0.884	20.397	-12.924	-12.924	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.003	-0.006	22.952	-0.449	-0.449	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.003	-0.004	22.955	0.240	0.240	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.051	-0.019	25.030	0.259	0.259	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.053	0.026	25.932	-0.429	-0.429	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.021	-0.012	26.287	0.484	0.484	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.868	0.915	29.453	9.471	9.471	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.911	-0.942	28.058	-11.104	-11.104	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.912	-0.953	29.719	-9.406	-9.406	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.042	-0.019	30.323	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.012	0.003	26.176	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.037	-0.021	29.620	0.427	0.427	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.015	-0.002	31.148	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.014	-0.007	29.490	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.000	0.001	32.072	0.318	0.318	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.875	-0.942	34.028	-8.918	-8.918	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.061	-0.036	28.520	-0.432	-0.432	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.015	32.444	0.178	0.178	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.010	0.020	35.788	0.220	0.220	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.942	-0.964	36.556	-8.702	-8.702	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.049	-0.023	39.581	0.077	0.077	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.923	0.946	41.705	7.541	7.541	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.926	-0.953	45.520	-6.862	-6.862	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.090	-0.060	48.395	0.099	0.099	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.898	-0.935	51.728	-5.929	-5.929	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.046	-0.028	54.535	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.916	-0.952	56.957	-5.146	-5.146	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.046	-0.035	60.492	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.030	-0.001	62.541	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.012	-0.005	66.298	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.043	-0.027	67.973	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.082	-0.056	71.329	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	HIS	-1	-0.856	-0.907	73.609	-4.372	-4.372	0.000	0.000	0.000	0.000

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