FMO DATABASE

FMODB ID: 7G15K

Calculation Name: 3UTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q01567

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-663667.690894
FMO2-HF: Nuclear repulsion	626592.9081
FMO2-HF: Total energy	-37074.782795
FMO2-MP2: Total energy	-37181.57963

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:38:VAL)

Summations of interaction energy for fragment #1(A:38: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.
-9.509	-0.631	5.448	-4.755	-9.57	-0.032

Interaction energy analysis for fragmet #1(A:38:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.001

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	40	ALA	0	0.041	0.013	2.903	-2.721	-0.700	0.273	-1.061	-1.232	-0.005
4	A	41	ASN	0	0.009	0.000	5.219	-0.024	0.080	-0.001	-0.004	-0.099	0.000
5	A	42	GLU	-1	-0.871	-0.931	2.437	-5.207	-2.490	1.981	-1.909	-2.789	-0.022
6	A	43	GLN	0	-0.015	0.001	2.363	-0.090	1.281	1.073	-0.703	-1.741	-0.001
7	A	44	ILE	0	0.022	0.013	3.907	0.042	0.186	0.009	-0.023	-0.130	0.000
8	A	45	SER	0	-0.010	-0.015	6.831	0.150	0.150	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.016	-0.014	2.739	-0.663	0.092	0.288	-0.306	-0.738	0.000
10	A	47	LEU	0	-0.011	-0.003	6.896	0.096	0.096	0.000	0.000	0.000	0.000
11	A	48	ALA	0	0.034	0.013	9.006	0.066	0.066	0.000	0.000	0.000	0.000
12	A	49	SER	0	0.011	0.004	10.580	0.056	0.056	0.000	0.000	0.000	0.000
13	A	50	LEU	0	-0.023	0.002	9.525	0.040	0.040	0.000	0.000	0.000	0.000
14	A	51	VAL	0	0.006	0.007	12.794	0.039	0.039	0.000	0.000	0.000	0.000
15	A	52	ALA	0	0.004	0.006	15.029	0.028	0.028	0.000	0.000	0.000	0.000
16	A	53	ALA	0	0.022	0.009	15.638	0.024	0.024	0.000	0.000	0.000	0.000
17	A	54	SER	0	-0.018	-0.026	16.340	0.021	0.021	0.000	0.000	0.000	0.000
18	A	55	LYS	1	0.817	0.903	18.836	0.153	0.153	0.000	0.000	0.000	0.000
19	A	56	TYR	0	0.017	-0.016	20.367	0.015	0.015	0.000	0.000	0.000	0.000
20	A	57	LEU	0	-0.017	-0.021	19.966	0.012	0.012	0.000	0.000	0.000	0.000
21	A	58	ARG	1	0.774	0.866	23.015	0.138	0.138	0.000	0.000	0.000	0.000
22	A	59	VAL	0	-0.061	-0.026	24.839	0.008	0.008	0.000	0.000	0.000	0.000
23	A	60	GLN	0	-0.017	-0.008	25.281	0.012	0.012	0.000	0.000	0.000	0.000
24	A	61	CYS	0	-0.080	-0.027	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	62	GLU	-1	-0.802	-0.888	27.236	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.789	0.876	23.622	0.117	0.117	0.000	0.000	0.000	0.000
27	A	64	SER	0	0.000	-0.027	26.410	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	65	ASP	-1	-0.836	-0.872	26.231	-0.106	-0.106	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.025	-0.009	21.551	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	67	PRO	0	0.017	0.011	22.267	0.005	0.005	0.000	0.000	0.000	0.000
31	A	68	ASP	-1	-0.745	-0.854	23.870	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	69	ASP	-1	-0.736	-0.865	21.068	-0.150	-0.150	0.000	0.000	0.000	0.000
33	A	70	GLY	0	0.005	0.018	19.835	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	71	THR	0	-0.022	-0.046	20.090	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	72	ILE	0	-0.011	0.021	16.771	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	73	LEU	0	0.005	0.000	14.845	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	74	LYS	1	0.879	0.934	15.346	0.122	0.122	0.000	0.000	0.000	0.000
38	A	75	THR	0	0.003	0.004	15.213	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	76	ALA	0	-0.008	-0.007	11.568	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	77	VAL	0	-0.001	-0.003	11.242	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	78	ASN	0	0.014	0.004	12.731	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	79	VAL	0	0.027	0.013	9.352	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	80	ALA	0	-0.018	-0.009	8.350	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	81	VAL	0	0.004	0.001	8.996	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	82	GLN	0	-0.032	-0.021	11.626	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.854	0.949	4.239	0.776	0.879	-0.001	-0.005	-0.096	0.000
47	A	84	GLY	0	0.002	0.012	7.105	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	85	TRP	0	-0.048	-0.030	2.351	-2.107	-0.444	1.826	-0.744	-2.745	-0.004
49	A	86	ASP	-1	-0.833	-0.926	7.166	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	87	THR	0	-0.009	-0.027	9.352	0.002	0.002	0.000	0.000	0.000	0.000
51	A	88	GLY	0	-0.003	0.015	11.445	0.047	0.047	0.000	0.000	0.000	0.000
52	A	89	ARG	1	0.902	0.961	9.893	0.276	0.276	0.000	0.000	0.000	0.000
53	A	90	TYR	0	0.022	-0.009	6.515	0.048	0.048	0.000	0.000	0.000	0.000
54	A	91	GLN	0	0.018	-0.002	11.820	0.000	0.000	0.000	0.000	0.000	0.000
55	A	92	SER	0	0.006	0.005	12.428	0.010	0.010	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.010	0.018	10.670	0.012	0.012	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.026	0.017	13.340	0.008	0.008	0.000	0.000	0.000	0.000
58	A	95	GLN	0	0.007	-0.003	17.009	0.012	0.012	0.000	0.000	0.000	0.000
59	A	96	LEU	0	-0.001	0.003	11.237	0.012	0.012	0.000	0.000	0.000	0.000
60	A	97	SER	0	0.018	-0.017	14.777	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	98	GLU	-1	-0.816	-0.878	16.002	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	99	ASN	0	-0.012	-0.010	17.643	0.016	0.016	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.021	0.010	12.794	0.010	0.010	0.000	0.000	0.000	0.000
64	A	101	TYR	0	0.017	0.013	17.357	0.011	0.011	0.000	0.000	0.000	0.000
65	A	102	GLN	0	-0.049	-0.054	20.006	0.017	0.017	0.000	0.000	0.000	0.000
66	A	103	GLY	0	-0.006	0.005	20.070	0.011	0.011	0.000	0.000	0.000	0.000
67	A	104	LEU	0	0.024	0.005	17.404	0.008	0.008	0.000	0.000	0.000	0.000
68	A	105	LEU	0	-0.106	-0.043	21.255	0.010	0.010	0.000	0.000	0.000	0.000
69	A	106	LYS	1	0.865	0.928	23.946	0.093	0.093	0.000	0.000	0.000	0.000
70	A	107	ASP	-1	-0.837	-0.883	21.547	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	108	GLY	0	0.024	0.019	23.621	0.006	0.006	0.000	0.000	0.000	0.000
72	A	109	THR	0	-0.081	-0.056	23.301	0.008	0.008	0.000	0.000	0.000	0.000
73	A	110	PRO	0	-0.025	-0.014	25.842	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	111	LYS	1	0.911	0.948	27.006	0.076	0.076	0.000	0.000	0.000	0.000
75	A	112	ALA	0	0.019	0.007	26.966	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.016	0.008	25.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	114	GLN	0	0.067	0.028	19.318	0.003	0.003	0.000	0.000	0.000	0.000
78	A	116	SER	0	-0.028	-0.001	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.011	-0.005	20.453	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	118	PHE	0	0.056	0.028	16.497	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	119	ASN	0	0.003	-0.008	20.123	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.920	0.983	20.021	0.108	0.108	0.000	0.000	0.000	0.000
83	A	121	THR	0	-0.068	-0.055	16.770	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	122	MET	0	0.006	0.007	14.750	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	123	THR	0	0.005	0.012	17.084	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	124	PRO	0	0.063	0.028	14.574	0.001	0.001	0.000	0.000	0.000	0.000
87	A	125	PHE	0	0.011	0.005	12.477	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	126	LEU	0	-0.002	-0.007	15.544	0.004	0.004	0.000	0.000	0.000	0.000
89	A	127	ASP	-1	-0.811	-0.899	19.063	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	128	ALA	0	-0.007	0.001	16.035	0.007	0.007	0.000	0.000	0.000	0.000
91	A	129	MET	0	-0.002	0.011	17.758	0.013	0.013	0.000	0.000	0.000	0.000
92	A	130	ARG	1	0.817	0.902	19.567	0.129	0.129	0.000	0.000	0.000	0.000
93	A	131	THR	0	-0.085	-0.046	19.707	0.006	0.006	0.000	0.000	0.000	0.000
94	A	132	VAL	0	-0.047	-0.013	18.173	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:VAL)