FMO DATABASE

FMODB ID: LZLG9

Calculation Name: 5UH7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UH7

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGY7

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	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1033016.006228
FMO2-HF: Nuclear repulsion	979140.186473
FMO2-HF: Total energy	-53875.819755
FMO2-MP2: Total energy	-54032.45152

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
70.552	78.916	7.082	-6.371	-9.074	0.054

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.862 / q_NPA : -0.933

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	26	ILE	0	-0.049	-0.012	1.787	-26.396	-19.308	6.552	-6.020	-7.620	0.065
4	A	27	ILE	0	-0.008	-0.005	2.776	-2.672	-1.792	0.528	-0.306	-1.102	-0.011
5	A	28	TYR	0	0.023	0.009	3.514	-4.979	-4.583	0.002	-0.045	-0.352	0.000
6	A	29	PHE	0	-0.026	-0.012	8.005	0.110	0.110	0.000	0.000	0.000	0.000
7	A	30	ALA	0	0.008	0.009	9.890	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.027	-0.004	7.326	0.706	0.706	0.000	0.000	0.000	0.000
9	A	32	TYR	0	-0.014	-0.020	9.420	-1.553	-1.553	0.000	0.000	0.000	0.000
10	A	33	VAL	0	-0.020	-0.006	10.263	0.980	0.980	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.026	0.026	12.580	-1.588	-1.588	0.000	0.000	0.000	0.000
12	A	35	THR	0	-0.060	-0.034	15.620	0.393	0.393	0.000	0.000	0.000	0.000
13	A	36	SER	0	0.001	-0.009	17.909	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	37	VAL	0	0.021	0.009	20.228	0.206	0.206	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.893	-0.927	22.968	10.484	10.484	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.860	-0.928	23.909	12.698	12.698	0.000	0.000	0.000	0.000
17	A	40	GLU	-1	-0.915	-0.964	27.263	10.348	10.348	0.000	0.000	0.000	0.000
18	A	41	MET	0	-0.032	-0.006	29.948	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.802	0.879	22.231	-13.335	-13.335	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.076	-0.042	29.357	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	44	ASN	0	-0.075	-0.042	31.320	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	45	GLU	-1	-0.824	-0.894	32.596	8.530	8.530	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.024	0.010	28.499	0.045	0.045	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.022	-0.001	31.955	0.052	0.052	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.064	-0.045	35.128	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	49	LEU	0	0.018	0.000	29.278	0.049	0.049	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.985	-0.989	31.528	9.824	9.824	0.000	0.000	0.000	0.000
28	A	51	ALA	0	-0.040	-0.020	32.480	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.914	-0.965	33.650	9.029	9.029	0.000	0.000	0.000	0.000
30	A	53	MET	0	0.000	0.023	27.835	0.023	0.023	0.000	0.000	0.000	0.000
31	A	54	ALA	0	-0.017	-0.013	32.080	0.005	0.005	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.042	-0.024	34.653	-0.204	-0.204	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.824	-0.879	30.368	10.448	10.448	0.000	0.000	0.000	0.000
34	A	57	ARG	1	0.872	0.910	28.317	-10.884	-10.884	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.843	0.903	33.653	-7.859	-7.859	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.021	0.016	36.576	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.016	-0.004	31.954	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	61	GLU	-1	-0.876	-0.937	35.294	8.838	8.838	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.822	-0.884	37.265	7.567	7.567	0.000	0.000	0.000	0.000
40	A	63	GLN	0	-0.085	-0.053	37.603	-0.305	-0.305	0.000	0.000	0.000	0.000
41	A	64	ARG	1	0.718	0.827	35.443	-8.768	-8.768	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.804	-0.890	38.622	7.918	7.918	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.007	0.012	41.808	-0.193	-0.193	0.000	0.000	0.000	0.000
44	A	67	GLU	-1	-0.907	-0.951	38.614	8.107	8.107	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.082	-0.045	39.230	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.903	-0.949	42.843	6.605	6.605	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.002	0.008	45.503	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.754	0.839	43.036	-7.183	-7.183	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.035	0.007	45.729	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	73	GLN	0	0.030	0.021	47.727	-0.188	-0.188	0.000	0.000	0.000	0.000
51	A	74	LYS	1	0.823	0.906	47.678	-6.585	-6.585	0.000	0.000	0.000	0.000
52	A	75	LEU	0	-0.041	-0.013	46.901	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.961	-0.976	49.898	5.841	5.841	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.014	-0.006	53.037	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.832	-0.910	50.097	6.265	6.265	0.000	0.000	0.000	0.000
56	A	79	LEU	0	-0.081	-0.051	51.401	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.012	0.013	54.923	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	81	GLU	-1	-0.887	-0.932	56.822	5.255	5.255	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.043	-0.034	53.864	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.911	-0.935	58.140	5.220	5.220	0.000	0.000	0.000	0.000
61	A	84	ALA	0	-0.009	0.007	60.690	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.961	-0.977	59.240	5.298	5.298	0.000	0.000	0.000	0.000
63	A	86	GLY	0	-0.053	-0.015	62.799	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	87	ALA	0	-0.012	0.004	58.096	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.980	0.978	58.690	-5.235	-5.235	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.028	-0.007	56.403	0.086	0.086	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.942	-0.974	53.422	5.882	5.882	0.000	0.000	0.000	0.000
68	A	91	ALA	0	0.045	0.022	52.357	0.148	0.148	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.844	0.896	52.487	-5.326	-5.326	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.923	0.965	50.072	-5.929	-5.929	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.977	0.998	47.393	-6.386	-6.386	0.000	0.000	0.000	0.000
72	A	95	VAL	0	0.029	0.022	47.268	0.180	0.180	0.000	0.000	0.000	0.000
73	A	96	ARG	1	0.892	0.924	47.694	-6.565	-6.565	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.876	-0.928	44.363	7.074	7.074	0.000	0.000	0.000	0.000
75	A	98	GLY	0	-0.071	-0.037	43.271	0.220	0.220	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.097	0.043	42.834	0.147	0.147	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.759	-0.864	41.242	7.952	7.952	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.877	0.940	38.893	-7.445	-7.445	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.832	-0.882	38.167	7.600	7.600	0.000	0.000	0.000	0.000
80	A	103	MET	0	0.034	0.017	38.748	0.134	0.134	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.830	0.896	36.046	-8.049	-8.049	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.022	0.018	34.222	0.294	0.294	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.007	0.014	34.096	0.283	0.283	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.923	0.961	35.102	-7.931	-7.931	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.888	-0.945	30.723	10.065	10.065	0.000	0.000	0.000	0.000
86	A	109	ARG	1	0.811	0.893	30.136	-8.843	-8.843	0.000	0.000	0.000	0.000
87	A	110	ALA	0	0.064	0.038	30.193	0.259	0.259	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.072	-0.040	28.653	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	112	ARG	1	0.917	0.956	25.697	-11.047	-11.047	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.884	-0.937	25.983	11.986	11.986	0.000	0.000	0.000	0.000
91	A	114	LEU	0	0.006	-0.007	27.520	0.200	0.200	0.000	0.000	0.000	0.000
92	A	115	ASP	-1	-0.834	-0.920	24.201	12.260	12.260	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.807	0.907	22.106	-12.479	-12.479	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.012	-0.003	23.519	0.397	0.397	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.916	-0.943	25.012	11.887	11.887	0.000	0.000	0.000	0.000
96	A	119	ASP	-1	-0.895	-0.952	19.959	16.305	16.305	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.065	-0.016	20.766	0.668	0.668	0.000	0.000	0.000	0.000
98	A	121	TRP	0	0.038	0.023	22.486	0.322	0.322	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.005	0.010	20.740	0.069	0.069	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.039	-0.047	17.041	0.659	0.659	0.000	0.000	0.000	0.000
101	A	124	PHE	0	0.028	0.012	19.672	0.295	0.295	0.000	0.000	0.000	0.000
102	A	125	THR	0	0.003	0.009	22.286	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.831	0.920	19.757	-15.612	-15.612	0.000	0.000	0.000	0.000
104	A	127	LEU	0	-0.005	0.028	17.472	0.931	0.931	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.042	0.005	17.745	-0.863	-0.863	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.009	-0.002	16.549	1.169	1.169	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.834	0.896	12.987	-17.557	-17.557	0.000	0.000	0.000	0.000
108	A	131	GLN	0	0.017	0.026	11.704	2.000	2.000	0.000	0.000	0.000	0.000
109	A	132	LEU	0	0.003	-0.005	6.097	-0.400	-0.400	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.016	0.005	10.103	0.827	0.827	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.016	-0.021	7.077	-0.218	-0.218	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.837	-0.910	10.047	19.503	19.503	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.842	-0.929	13.031	17.836	17.836	0.000	0.000	0.000	0.000
114	A	137	ASN	0	-0.027	-0.013	15.389	-1.442	-1.442	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.014	0.016	15.454	-0.726	-0.726	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.000	-0.013	15.318	-0.525	-0.525	0.000	0.000	0.000	0.000
117	A	140	ARG	1	0.783	0.863	17.405	-13.601	-13.601	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.772	-0.860	20.412	11.857	11.857	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.010	-0.011	18.128	-0.502	-0.502	0.000	0.000	0.000	0.000
120	A	143	VAL	0	-0.039	-0.010	20.426	-0.440	-0.440	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.873	-0.930	23.100	11.736	11.736	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.748	0.845	25.165	-11.914	-11.914	0.000	0.000	0.000	0.000
123	A	146	TYR	0	0.014	-0.005	24.120	-0.158	-0.158	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.051	0.032	24.344	0.367	0.367	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.966	-0.983	25.409	10.831	10.831	0.000	0.000	0.000	0.000
126	A	149	TYR	0	0.010	0.006	25.610	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.038	-0.022	18.989	0.585	0.585	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.018	0.002	21.189	-0.422	-0.422	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.041	0.012	17.328	0.598	0.598	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.061	-0.022	15.686	-0.804	-0.804	0.000	0.000	0.000	0.000
131	A	154	MET	0	-0.010	0.009	11.524	1.976	1.976	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)