FMO DATABASE

FMODB ID: 9G1K2

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	OptH
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	-661042.796914
FMO2-HF: Nuclear repulsion	623968.438199
FMO2-HF: Total energy	-37074.358715
FMO2-MP2: Total energy	-37181.170914

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.
-8.3	-0.901	6.074	-4.637	-8.833	-0.031

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 : -0.012 / q_NPA : -0.012

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	0.053	0.009	2.445	-3.355	-1.582	1.555	-1.377	-1.951	-0.012
4	A	41	ASN	0	0.005	-0.001	5.007	-0.013	0.094	-0.001	-0.003	-0.102	0.000
5	A	42	GLU	-1	-0.895	-0.957	2.505	-3.893	-1.573	1.339	-1.481	-2.177	-0.014
6	A	43	GLN	0	-0.010	0.001	2.152	-0.149	0.671	2.768	-1.055	-2.533	-0.001
7	A	44	ILE	0	0.024	0.016	4.058	0.066	0.210	0.007	-0.034	-0.116	0.000
8	A	45	SER	0	-0.005	-0.009	7.232	0.149	0.149	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.029	-0.008	3.942	-0.272	0.012	0.003	-0.056	-0.231	0.000
10	A	47	LEU	0	-0.004	0.002	7.245	0.108	0.108	0.000	0.000	0.000	0.000
11	A	48	ALA	0	0.022	0.013	9.314	0.075	0.075	0.000	0.000	0.000	0.000
12	A	49	SER	0	-0.010	-0.004	10.616	0.072	0.072	0.000	0.000	0.000	0.000
13	A	50	LEU	0	0.018	0.019	9.926	0.043	0.043	0.000	0.000	0.000	0.000
14	A	51	VAL	0	0.003	-0.001	13.062	0.044	0.044	0.000	0.000	0.000	0.000
15	A	52	ALA	0	-0.002	0.003	15.212	0.032	0.032	0.000	0.000	0.000	0.000
16	A	53	ALA	0	0.025	0.009	16.020	0.027	0.027	0.000	0.000	0.000	0.000
17	A	54	SER	0	-0.009	-0.015	16.685	0.024	0.024	0.000	0.000	0.000	0.000
18	A	55	LYS	1	0.826	0.918	19.091	0.164	0.164	0.000	0.000	0.000	0.000
19	A	56	TYR	0	0.025	-0.007	20.667	0.018	0.018	0.000	0.000	0.000	0.000
20	A	57	LEU	0	-0.020	-0.020	20.569	0.014	0.014	0.000	0.000	0.000	0.000
21	A	58	ARG	1	0.821	0.916	23.260	0.151	0.151	0.000	0.000	0.000	0.000
22	A	59	VAL	0	-0.060	-0.031	25.178	0.009	0.009	0.000	0.000	0.000	0.000
23	A	60	GLN	0	-0.029	-0.015	25.759	0.014	0.014	0.000	0.000	0.000	0.000
24	A	61	CYS	0	-0.101	-0.044	23.098	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	62	GLU	-1	-0.896	-0.937	27.838	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.790	0.887	24.075	0.126	0.126	0.000	0.000	0.000	0.000
27	A	64	SER	0	-0.007	-0.024	26.877	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	65	ASP	-1	-0.817	-0.884	26.822	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.054	-0.026	21.805	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	67	PRO	0	0.015	0.015	22.383	0.007	0.007	0.000	0.000	0.000	0.000
31	A	68	ASP	-1	-0.811	-0.916	24.049	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	69	ASP	-1	-0.750	-0.897	21.362	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	70	GLY	0	-0.002	0.011	20.205	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	71	THR	0	-0.014	-0.014	20.439	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	72	ILE	0	-0.005	0.004	16.960	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	73	LEU	0	0.010	-0.002	15.602	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	74	LYS	1	0.953	0.978	15.518	0.147	0.147	0.000	0.000	0.000	0.000
38	A	75	THR	0	0.006	0.003	15.401	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	76	ALA	0	-0.005	-0.002	11.688	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	77	VAL	0	-0.009	-0.006	11.321	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	78	ASN	0	0.022	0.007	12.521	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	79	VAL	0	0.019	0.013	9.241	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	80	ALA	0	-0.011	-0.006	8.301	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	81	VAL	0	0.005	0.001	8.906	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	82	GLN	0	-0.042	-0.019	11.397	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.858	0.946	4.675	0.836	0.928	-0.001	-0.003	-0.088	0.000
47	A	84	GLY	0	-0.004	0.008	7.140	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	85	TRP	0	-0.060	-0.035	2.732	-2.044	-0.185	0.404	-0.628	-1.635	-0.004
49	A	86	ASP	-1	-0.817	-0.917	7.060	-0.273	-0.273	0.000	0.000	0.000	0.000
50	A	87	THR	0	-0.043	-0.028	9.589	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	88	GLY	0	0.023	0.015	11.732	0.059	0.059	0.000	0.000	0.000	0.000
52	A	89	ARG	1	0.882	0.939	9.015	0.452	0.452	0.000	0.000	0.000	0.000
53	A	90	TYR	0	0.052	0.005	6.453	0.038	0.038	0.000	0.000	0.000	0.000
54	A	91	GLN	0	0.030	0.011	11.713	0.001	0.001	0.000	0.000	0.000	0.000
55	A	92	SER	0	-0.025	0.000	12.405	0.024	0.024	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.026	0.020	11.248	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.028	0.012	13.950	0.009	0.009	0.000	0.000	0.000	0.000
58	A	95	GLN	0	0.018	0.001	17.516	0.012	0.012	0.000	0.000	0.000	0.000
59	A	96	LEU	0	-0.016	0.003	11.794	0.014	0.014	0.000	0.000	0.000	0.000
60	A	97	SER	0	0.022	-0.019	14.977	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	98	GLU	-1	-0.801	-0.884	16.269	-0.135	-0.135	0.000	0.000	0.000	0.000
62	A	99	ASN	0	0.006	0.000	18.148	0.022	0.022	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.010	0.003	12.994	0.014	0.014	0.000	0.000	0.000	0.000
64	A	101	TYR	0	0.027	0.023	17.673	0.013	0.013	0.000	0.000	0.000	0.000
65	A	102	GLN	0	-0.036	-0.034	20.166	0.020	0.020	0.000	0.000	0.000	0.000
66	A	103	GLY	0	-0.031	-0.012	20.589	0.012	0.012	0.000	0.000	0.000	0.000
67	A	104	LEU	0	-0.007	-0.005	18.166	0.009	0.009	0.000	0.000	0.000	0.000
68	A	105	LEU	0	-0.084	-0.034	21.600	0.011	0.011	0.000	0.000	0.000	0.000
69	A	106	LYS	1	0.886	0.937	24.554	0.088	0.088	0.000	0.000	0.000	0.000
70	A	107	ASP	-1	-0.845	-0.897	21.439	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	108	GLY	0	0.001	0.006	24.266	0.005	0.005	0.000	0.000	0.000	0.000
72	A	109	THR	0	-0.054	-0.026	23.510	0.009	0.009	0.000	0.000	0.000	0.000
73	A	110	PRO	0	-0.017	-0.008	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	111	LYS	1	1.023	1.007	27.437	0.073	0.073	0.000	0.000	0.000	0.000
75	A	112	ALA	0	0.006	0.001	27.443	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	113	THR	0	0.009	0.005	25.444	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	114	GLN	0	0.049	0.029	20.137	0.000	0.000	0.000	0.000	0.000	0.000
78	A	116	SER	0	-0.027	-0.004	24.685	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.011	-0.006	20.771	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	118	PHE	0	0.052	0.002	17.133	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	119	ASN	0	0.025	0.008	20.555	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	120	ARG	1	0.906	0.975	20.807	0.100	0.100	0.000	0.000	0.000	0.000
83	A	121	THR	0	-0.057	-0.033	17.007	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	122	MET	0	0.010	0.011	15.617	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	123	THR	0	0.023	0.017	17.892	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	124	PRO	0	0.040	0.023	14.552	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	125	PHE	0	0.009	0.003	12.961	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	126	LEU	0	-0.008	-0.021	15.831	0.005	0.005	0.000	0.000	0.000	0.000
89	A	127	ASP	-1	-0.911	-0.954	18.864	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	128	ALA	0	-0.030	-0.017	16.052	0.007	0.007	0.000	0.000	0.000	0.000
91	A	129	MET	0	0.012	0.008	18.034	0.010	0.010	0.000	0.000	0.000	0.000
92	A	130	ARG	1	0.923	0.979	20.002	0.136	0.136	0.000	0.000	0.000	0.000
93	A	131	THR	0	-0.101	-0.043	19.920	0.005	0.005	0.000	0.000	0.000	0.000
94	A	132	VAL	0	-0.037	-0.010	18.679	0.006	0.006	0.000	0.000	0.000	0.000

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