FMO DATABASE

FMODB ID: MVN2Z

Calculation Name: 1T3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HTW3

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-545682.225644
FMO2-HF: Nuclear repulsion	508332.763874
FMO2-HF: Total energy	-37349.461771
FMO2-MP2: Total energy	-37456.628625

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-8.767	-1.167	3.798	-4.754	-6.642	-0.026

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.009

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	8	THR	0	0.021	0.011	3.802	-1.736	0.107	-0.007	-0.876	-0.960	0.002
4	A	9	VAL	0	0.000	0.002	5.713	0.429	0.429	0.000	0.000	0.000	0.000
5	A	10	GLN	0	-0.012	-0.023	9.397	0.126	0.126	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.040	-0.023	12.311	0.046	0.046	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.039	-0.039	15.149	0.025	0.025	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.830	-0.886	18.074	-0.296	-0.296	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.942	0.984	15.099	0.378	0.378	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.855	-0.918	9.383	-1.028	-1.028	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.062	-0.022	9.132	0.129	0.129	0.000	0.000	0.000	0.000
12	A	17	CYS	0	-0.035	-0.018	3.437	-0.732	-0.221	0.205	-0.187	-0.529	0.000
13	A	18	ILE	0	-0.002	0.000	3.984	0.459	0.754	-0.001	-0.059	-0.235	0.000
14	A	19	ASN	0	0.008	-0.012	2.518	-6.696	-3.259	3.379	-3.033	-3.782	-0.031
15	A	20	CYS	0	-0.014	-0.004	3.293	-0.971	-0.748	0.018	-0.009	-0.232	0.000
16	A	21	PRO	0	0.037	0.029	4.787	2.070	2.203	-0.001	-0.005	-0.127	0.000
17	A	22	ASP	-1	-0.814	-0.897	5.358	3.901	3.901	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.932	-0.961	7.150	0.062	0.062	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.890	-0.961	8.451	0.240	0.240	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.784	0.888	2.855	-4.888	-3.730	0.205	-0.585	-0.777	0.003
21	A	26	ALA	0	0.073	0.032	8.133	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	27	ASN	0	-0.024	0.002	11.583	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.030	0.004	7.408	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.850	-0.920	9.392	-0.694	-0.694	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.066	-0.042	11.398	0.013	0.013	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.002	0.002	13.054	0.014	0.014	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.016	0.005	11.719	0.011	0.011	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.860	0.906	13.479	0.396	0.396	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.032	-0.009	16.667	0.027	0.027	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.008	-0.002	15.007	0.024	0.024	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.792	-0.865	16.870	-0.357	-0.357	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.037	0.019	18.713	0.029	0.029	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.870	0.914	21.657	0.163	0.163	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.026	-0.007	17.759	0.014	0.014	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.797	0.868	19.792	0.328	0.328	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.856	-0.884	24.396	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.009	-0.002	24.909	0.013	0.013	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.852	0.930	22.845	0.248	0.248	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.060	-0.050	27.689	0.014	0.014	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.036	-0.025	30.145	0.013	0.013	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.014	0.009	31.765	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.895	0.945	32.940	0.091	0.091	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.041	-0.019	28.132	0.005	0.005	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.029	0.021	29.688	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.053	0.025	28.272	0.004	0.004	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.014	-0.013	23.147	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.850	-0.935	22.661	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.985	0.998	23.637	0.113	0.113	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.003	-0.004	23.282	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.031	0.016	19.722	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.004	0.001	21.349	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.027	-0.011	23.354	0.012	0.012	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.015	0.009	21.268	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.010	0.002	19.538	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.000	0.014	20.549	0.015	0.015	0.000	0.000	0.000	0.000
56	A	61	ASN	0	-0.016	-0.013	23.766	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.036	0.019	16.810	0.013	0.013	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.019	-0.019	20.776	0.017	0.017	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.009	-0.002	21.601	0.018	0.018	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.818	-0.906	22.495	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.035	-0.025	17.085	0.017	0.017	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.008	0.005	21.395	0.020	0.020	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.039	0.023	24.258	0.015	0.015	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.814	0.889	21.739	0.074	0.074	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.827	0.898	21.915	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.924	-0.962	23.711	0.000	0.000	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.853	0.890	26.257	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.003	0.007	21.756	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.798	-0.881	25.783	0.045	0.045	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.010	-0.002	27.837	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.799	-0.857	28.150	0.036	0.036	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.017	0.006	26.824	0.006	0.006	0.000	0.000	0.000	0.000
73	A	78	SER	0	0.016	-0.006	28.915	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.040	-0.035	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.040	-0.025	30.346	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.883	0.933	31.715	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.785	-0.866	33.351	0.045	0.045	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.892	0.942	36.055	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.016	0.003	33.253	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.848	0.905	36.562	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.755	-0.851	38.654	0.038	0.038	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.046	-0.030	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.002	-0.010	36.681	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.807	-0.854	41.208	0.036	0.036	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.840	0.900	44.232	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.015	-0.001	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.927	-0.951	44.938	0.043	0.043	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.837	0.867	46.525	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.026	-0.006	48.523	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.016	-0.007	45.462	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.033	-0.012	49.898	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ASN	0	-0.128	-0.051	52.125	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)