FMO DATABASE

FMODB ID: 855KY

Calculation Name: 4UHP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UHP

Chain ID: B

ChEMBL ID:

UniProt ID: Q51502

Base Structure: X-ray

Registration Date: 2023-06-21

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-649790.110884
FMO2-HF: Nuclear repulsion	614064.931101
FMO2-HF: Total energy	-35725.179784
FMO2-MP2: Total energy	-35830.63557

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-16.873	-8.95	12.742	-6.494	-14.17	-0.024

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.017

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	3	ILE	0	-0.033	-0.027	2.564	-2.597	-0.263	1.346	-1.500	-2.180	-0.010
4	B	4	LYS	1	0.854	0.927	3.215	-4.815	-3.902	1.008	-0.591	-1.330	0.007
5	B	5	ASN	0	-0.032	-0.015	6.543	-0.124	-0.124	0.000	0.000	0.000	0.000
6	B	6	ASN	0	-0.038	-0.031	10.145	-0.082	-0.082	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.021	0.008	9.302	0.195	0.195	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.013	0.003	9.642	0.172	0.172	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.828	-0.907	8.219	0.368	0.368	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.073	-0.052	2.919	-1.126	0.027	0.286	-0.311	-1.128	0.001
11	B	11	THR	0	-0.054	-0.038	5.211	-0.788	-0.788	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.837	-0.950	6.733	0.753	0.753	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.040	0.010	6.063	0.210	0.210	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.775	-0.858	2.121	-1.124	-1.584	6.974	-2.141	-4.374	-0.009
15	B	15	PHE	0	0.044	0.010	3.554	2.318	2.827	1.114	-0.295	-1.327	-0.006
16	B	16	LEU	0	0.009	0.009	5.634	-0.683	-0.667	-0.001	-0.006	-0.009	0.000
17	B	17	GLU	-1	-0.963	-0.973	3.167	-8.087	-5.864	0.185	-0.950	-1.458	-0.008
18	B	18	ILE	0	-0.003	-0.003	2.408	-2.122	-1.188	1.827	-0.618	-2.142	0.001
19	B	19	ILE	0	0.034	0.017	4.514	-0.198	-0.138	-0.001	-0.013	-0.047	0.000
20	B	20	GLU	-1	-0.793	-0.882	7.421	-0.608	-0.608	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.817	-0.866	4.789	0.056	0.063	-0.001	-0.005	0.000	0.000
22	B	22	PHE	0	-0.073	-0.041	7.928	0.087	0.087	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.017	-0.004	11.101	0.024	0.024	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.833	0.915	9.913	0.249	0.249	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.030	-0.026	9.977	0.050	0.050	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.863	0.924	4.821	1.345	1.345	0.000	0.000	0.000	0.000
27	B	27	SER	0	-0.011	-0.009	6.404	0.204	0.204	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.004	0.009	7.608	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.005	0.014	9.786	-0.081	-0.081	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.919	0.945	12.425	-0.247	-0.247	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.049	0.021	15.804	0.004	0.004	0.000	0.000	0.000	0.000
32	B	32	SER	0	0.091	0.039	16.875	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.859	-0.915	14.042	0.225	0.225	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.033	-0.020	10.963	0.014	0.014	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.914	-0.954	12.525	0.043	0.043	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.875	0.931	13.895	-0.182	-0.182	0.000	0.000	0.000	0.000
37	B	37	ARG	1	0.782	0.865	3.233	0.110	0.344	0.005	-0.064	-0.175	0.000
38	B	38	MET	0	0.030	0.013	9.640	-0.069	-0.069	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.824	-0.900	11.611	0.002	0.002	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.926	0.960	9.710	0.032	0.032	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.002	-0.009	5.916	-0.038	-0.038	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.015	0.015	9.993	0.039	0.039	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.833	0.902	13.231	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.061	0.062	7.318	0.074	0.074	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.052	0.021	10.598	0.071	0.071	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.797	-0.879	11.591	0.098	0.098	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.966	-0.960	13.200	0.064	0.064	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.029	-0.016	9.249	0.026	0.026	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.057	-0.049	12.292	0.024	0.024	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.035	-0.012	14.429	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	51	HIS	0	0.017	0.002	17.165	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.033	0.012	19.014	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.777	0.884	21.020	-0.067	-0.067	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.859	0.917	18.313	-0.061	-0.061	0.000	0.000	0.000	0.000
55	B	55	SER	0	0.018	-0.006	16.361	0.008	0.008	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.020	-0.002	17.370	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.061	-0.028	16.311	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.013	0.010	12.086	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.006	-0.011	14.958	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.054	-0.012	18.931	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.064	0.065	19.139	0.004	0.004	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.924	0.956	21.173	-0.044	-0.044	0.000	0.000	0.000	0.000
63	B	63	PRO	0	0.052	0.001	22.935	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	GLY	0	-0.021	0.009	23.495	0.002	0.002	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.073	-0.043	19.480	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.851	-0.940	18.291	0.028	0.028	0.000	0.000	0.000	0.000
67	B	67	THR	0	0.015	0.012	16.356	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.029	-0.002	10.849	0.018	0.018	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.852	-0.936	12.869	0.043	0.043	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.032	-0.002	14.618	0.027	0.027	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.012	0.007	12.703	0.017	0.017	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.010	0.004	10.389	0.036	0.036	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.884	0.960	13.265	-0.039	-0.039	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.844	-0.910	16.580	0.094	0.094	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.044	-0.025	12.683	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.865	0.941	14.550	-0.161	-0.161	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.895	-0.963	15.924	0.069	0.069	0.000	0.000	0.000	0.000
78	B	78	TRP	0	0.026	0.016	18.891	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.885	0.942	14.952	-0.269	-0.269	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.016	0.006	19.042	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.035	-0.017	20.813	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	82	ASN	0	-0.084	-0.049	22.382	-0.018	-0.018	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.008	0.011	23.422	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.039	-0.015	18.735	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	PRO	0	-0.003	0.002	16.071	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	GLY	0	0.043	0.013	14.756	0.019	0.019	0.000	0.000	0.000	0.000
87	B	87	PHE	0	-0.014	-0.014	9.196	0.017	0.017	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.932	0.972	8.146	-0.370	-0.370	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.008	-0.022	10.284	0.014	0.014	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.023	0.023	10.403	-0.035	-0.035	0.000	0.000	0.000	0.000

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