FMO DATABASE

FMODB ID: LJ8Q9

Calculation Name: 3T30-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T30

Chain ID: B

ChEMBL ID:

UniProt ID: Q86SE8

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-651059.112682
FMO2-HF: Nuclear repulsion	614134.899039
FMO2-HF: Total energy	-36924.213643
FMO2-MP2: Total energy	-37029.185554

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(B:15:THR)

Summations of interaction energy for fragment #1(B:15: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.
-6.784	-2.033	3.586	-2.837	-5.501	-0.009

Interaction energy analysis for fragmet #1(B:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	B	17	VAL	0	0.012	0.011	3.805	-1.070	0.858	-0.029	-0.853	-1.046	0.004
4	B	18	LEU	0	-0.021	-0.006	6.071	0.387	0.387	0.000	0.000	0.000	0.000
5	B	19	TRP	0	0.018	0.007	9.798	-0.092	-0.092	0.000	0.000	0.000	0.000
6	B	20	GLY	0	0.039	0.003	12.222	0.122	0.122	0.000	0.000	0.000	0.000
7	B	21	CYS	0	-0.114	-0.030	15.977	-0.016	-0.016	0.000	0.000	0.000	0.000
8	B	22	GLU	-1	-0.829	-0.919	19.015	-0.199	-0.199	0.000	0.000	0.000	0.000
9	B	23	LEU	0	-0.061	-0.028	22.650	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	24	SER	0	0.060	0.010	25.310	0.014	0.014	0.000	0.000	0.000	0.000
11	B	25	GLN	0	-0.029	-0.042	29.046	0.000	0.000	0.000	0.000	0.000	0.000
12	B	26	GLU	-1	-0.917	-0.934	30.420	-0.170	-0.170	0.000	0.000	0.000	0.000
13	B	27	ARG	1	0.898	0.936	26.028	0.202	0.202	0.000	0.000	0.000	0.000
14	B	28	ARG	1	0.881	0.955	26.724	0.119	0.119	0.000	0.000	0.000	0.000
15	B	29	THR	0	-0.017	-0.010	24.730	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	30	TRP	0	0.065	0.030	14.524	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	31	THR	0	-0.036	-0.029	18.381	0.021	0.021	0.000	0.000	0.000	0.000
18	B	32	PHE	0	0.003	0.028	9.259	0.036	0.036	0.000	0.000	0.000	0.000
19	B	33	ARG	1	0.992	0.986	12.908	0.396	0.396	0.000	0.000	0.000	0.000
20	B	41	SER	0	0.024	-0.008	6.122	-0.489	-0.489	0.000	0.000	0.000	0.000
21	B	42	CYS	0	-0.047	-0.008	7.011	0.569	0.569	0.000	0.000	0.000	0.000
22	B	43	ARG	1	0.862	0.908	8.221	0.468	0.468	0.000	0.000	0.000	0.000
23	B	44	LEU	0	0.021	0.026	9.111	-0.316	-0.316	0.000	0.000	0.000	0.000
24	B	45	LEU	0	-0.066	-0.027	9.003	0.261	0.261	0.000	0.000	0.000	0.000
25	B	46	LEU	0	0.028	0.025	12.224	-0.093	-0.093	0.000	0.000	0.000	0.000
26	B	47	HIS	0	-0.002	-0.021	11.517	0.076	0.076	0.000	0.000	0.000	0.000
27	B	48	THR	0	-0.021	-0.011	16.802	0.050	0.050	0.000	0.000	0.000	0.000
28	B	49	ILE	0	-0.004	-0.001	19.948	-0.040	-0.040	0.000	0.000	0.000	0.000
29	B	50	CYS	0	0.019	-0.004	22.386	0.032	0.032	0.000	0.000	0.000	0.000
30	B	51	LEU	0	0.034	0.034	25.189	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	52	GLY	0	0.022	0.011	28.216	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	53	GLU	-1	-0.861	-0.926	28.910	-0.124	-0.124	0.000	0.000	0.000	0.000
33	B	54	LYS	1	0.810	0.885	31.599	0.123	0.123	0.000	0.000	0.000	0.000
34	B	55	ALA	0	-0.056	0.000	31.438	0.003	0.003	0.000	0.000	0.000	0.000
35	B	56	LYN	0	0.036	0.036	33.459	0.006	0.006	0.000	0.000	0.000	0.000
36	B	57	GLU	-1	-0.926	-0.974	35.832	-0.072	-0.072	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.780	-0.881	36.398	-0.091	-0.091	0.000	0.000	0.000	0.000
38	B	59	MET	0	-0.044	-0.019	33.735	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	60	HIS	0	-0.007	-0.001	30.475	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	61	ARG	1	0.837	0.901	30.206	0.101	0.101	0.000	0.000	0.000	0.000
41	B	62	VAL	0	0.006	0.009	23.848	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	63	GLU	-1	-0.817	-0.927	26.465	-0.106	-0.106	0.000	0.000	0.000	0.000
43	B	64	ILE	0	0.001	0.001	20.342	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	65	LEU	0	-0.034	-0.021	23.794	0.021	0.021	0.000	0.000	0.000	0.000
45	B	66	PRO	0	-0.010	-0.007	23.592	-0.017	-0.017	0.000	0.000	0.000	0.000
46	B	67	PRO	0	0.006	0.008	21.347	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	76	GLN	0	0.017	-0.001	30.146	0.002	0.002	0.000	0.000	0.000	0.000
48	B	77	PRO	0	-0.025	-0.017	27.907	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	78	VAL	0	0.013	0.025	25.521	0.013	0.013	0.000	0.000	0.000	0.000
50	B	79	THR	0	0.007	0.004	26.601	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	80	ILE	0	-0.033	-0.024	22.004	0.008	0.008	0.000	0.000	0.000	0.000
52	B	81	ALA	0	0.030	0.019	25.495	0.008	0.008	0.000	0.000	0.000	0.000
53	B	82	SER	0	-0.026	-0.029	27.437	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.013	0.017	26.594	0.005	0.005	0.000	0.000	0.000	0.000
55	B	84	GLN	0	0.008	-0.019	31.260	0.001	0.001	0.000	0.000	0.000	0.000
56	B	85	ALA	0	0.090	0.053	33.752	0.004	0.004	0.000	0.000	0.000	0.000
57	B	86	SER	0	-0.043	-0.014	34.775	0.001	0.001	0.000	0.000	0.000	0.000
58	B	87	VAL	0	-0.042	-0.017	35.795	0.006	0.006	0.000	0.000	0.000	0.000
59	B	88	LEU	0	-0.046	-0.027	29.842	0.006	0.006	0.000	0.000	0.000	0.000
60	B	89	PRO	0	0.044	0.032	29.329	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	90	MET	0	0.005	-0.006	22.536	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	91	VAL	0	0.007	0.002	24.228	0.015	0.015	0.000	0.000	0.000	0.000
63	B	92	SER	0	-0.004	-0.009	20.905	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	93	MET	0	-0.021	-0.024	19.610	0.007	0.007	0.000	0.000	0.000	0.000
65	B	94	VAL	0	0.038	0.022	15.516	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	95	GLY	0	0.004	0.006	15.990	0.035	0.035	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.019	0.005	16.492	0.017	0.017	0.000	0.000	0.000	0.000
68	B	97	GLN	0	-0.019	-0.026	11.251	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	98	LEU	0	0.000	-0.012	13.989	0.040	0.040	0.000	0.000	0.000	0.000
70	B	99	SER	0	0.017	0.006	13.540	-0.078	-0.078	0.000	0.000	0.000	0.000
71	B	100	PRO	0	-0.030	0.028	11.413	0.046	0.046	0.000	0.000	0.000	0.000
72	B	101	PRO	0	0.001	-0.018	14.744	0.034	0.034	0.000	0.000	0.000	0.000
73	B	102	VAL	0	0.008	0.007	15.545	0.042	0.042	0.000	0.000	0.000	0.000
74	B	103	THR	0	0.001	0.012	18.210	-0.046	-0.046	0.000	0.000	0.000	0.000
75	B	104	PHE	0	0.022	0.018	17.038	0.030	0.030	0.000	0.000	0.000	0.000
76	B	105	GLN	0	0.037	-0.001	22.417	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	106	LEU	0	-0.018	0.007	26.046	0.008	0.008	0.000	0.000	0.000	0.000
78	B	107	ARG	1	0.874	0.959	28.327	0.107	0.107	0.000	0.000	0.000	0.000
79	B	108	ALA	0	-0.041	-0.034	31.093	0.009	0.009	0.000	0.000	0.000	0.000
80	B	109	GLY	0	0.089	0.047	32.146	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	110	SER	0	-0.015	-0.026	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	111	GLY	0	-0.011	0.012	29.892	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	112	PRO	0	0.038	0.008	27.353	0.013	0.013	0.000	0.000	0.000	0.000
84	B	113	VAL	0	-0.035	-0.016	24.979	0.013	0.013	0.000	0.000	0.000	0.000
85	B	114	PHE	0	0.023	0.023	21.692	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	115	LEU	0	-0.022	-0.015	18.824	0.025	0.025	0.000	0.000	0.000	0.000
87	B	116	SER	0	0.000	0.007	16.243	-0.032	-0.032	0.000	0.000	0.000	0.000
88	B	117	GLY	0	0.068	-0.008	13.538	0.079	0.079	0.000	0.000	0.000	0.000
89	B	118	GLN	0	-0.001	0.011	7.842	0.133	0.133	0.000	0.000	0.000	0.000
90	B	119	GLU	-1	-0.872	-0.912	6.296	-1.780	-1.780	0.000	0.000	0.000	0.000
91	B	120	ARG	1	0.944	0.976	4.447	-2.213	-2.134	-0.001	-0.039	-0.039	0.000
92	B	121	TYR	0	0.018	0.009	2.533	-3.206	-0.462	3.616	-1.945	-4.416	-0.013

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:THR)