FMO DATABASE

FMODB ID: 52QLZ

Calculation Name: 5U64-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U64

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1114478.785905
FMO2-HF: Nuclear repulsion	1063271.798925
FMO2-HF: Total energy	-51206.986981
FMO2-MP2: Total energy	-51354.686632

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:ASP)

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

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.
14.539	17.524	15.542	-8.901	-9.625	0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.944

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	GLN	0	-0.036	-0.016	2.870	1.646	4.731	0.304	-1.373	-2.016	0.001
4	B	4	LEU	0	-0.022	-0.009	5.046	-3.252	-3.176	-0.001	-0.004	-0.070	0.000
5	B	5	GLN	0	-0.010	-0.001	8.283	0.596	0.596	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.777	-0.891	11.446	20.788	20.788	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.037	-0.026	14.438	-0.662	-0.662	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.050	0.012	18.042	0.026	0.026	0.000	0.000	0.000	0.000
9	B	9	GLY	0	-0.006	0.016	20.751	-0.410	-0.410	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.012	0.001	22.326	-0.235	-0.235	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.011	-0.001	25.740	0.109	0.109	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.019	-0.008	29.040	-0.261	-0.261	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.035	0.023	31.501	-0.025	-0.025	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.001	-0.015	33.835	0.150	0.150	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.056	-0.032	34.485	-0.246	-0.246	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.017	0.001	33.144	-0.072	-0.072	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.033	-0.036	29.957	0.107	0.107	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.015	0.010	25.129	-0.068	-0.068	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.867	0.949	23.128	-12.000	-12.000	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.006	0.012	19.047	0.099	0.099	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.010	-0.014	17.859	0.025	0.025	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.058	-0.023	11.964	0.727	0.727	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.015	0.026	12.412	-0.475	-0.475	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.038	0.014	8.988	1.567	1.567	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.025	-0.014	7.912	-1.198	-1.198	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.040	0.009	4.539	2.803	2.777	-0.001	-0.017	0.044	0.000
27	B	27	VAL	0	-0.022	0.001	5.167	4.804	4.833	-0.001	-0.006	-0.021	0.000
28	B	28	THR	0	-0.006	-0.008	6.340	-3.052	-3.052	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.011	-0.009	8.789	-2.679	-2.679	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.059	-0.017	10.537	-1.562	-1.562	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.886	0.933	9.925	-16.403	-16.403	0.000	0.000	0.000	0.000
32	B	32	PRO	0	-0.011	0.005	8.985	-0.593	-0.593	0.000	0.000	0.000	0.000
33	B	33	CYS	0	0.023	0.033	11.029	-2.365	-2.365	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.005	0.000	10.836	2.062	2.062	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.034	0.007	13.308	-1.660	-1.660	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.021	-0.013	14.323	1.080	1.080	0.000	0.000	0.000	0.000
37	B	37	PHE	0	0.014	0.000	14.713	-0.716	-0.716	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.756	0.853	17.793	-12.192	-12.192	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.002	-0.004	18.950	0.687	0.687	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.042	0.033	21.367	-0.035	-0.035	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.016	-0.018	24.668	0.165	0.165	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.014	0.000	25.590	-0.414	-0.414	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.911	0.960	25.136	-11.232	-11.232	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.889	-0.933	22.533	13.520	13.520	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.799	0.894	13.289	-21.195	-21.195	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.819	-0.887	20.422	12.156	12.156	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.047	0.015	19.784	0.618	0.618	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.040	-0.022	20.224	-0.760	-0.760	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.008	-0.019	20.066	-0.762	-0.762	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.002	0.014	16.943	0.862	0.862	0.000	0.000	0.000	0.000
51	B	51	VAL	0	0.000	0.003	17.504	-1.028	-1.028	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.002	-0.034	16.805	1.187	1.187	0.000	0.000	0.000	0.000
53	B	52	PHE	0	-0.022	-0.030	15.598	-0.311	-0.311	0.000	0.000	0.000	0.000
54	B	53	ARG	1	0.829	0.915	17.017	-13.012	-13.012	0.000	0.000	0.000	0.000
55	B	54	GLY	0	0.053	0.039	20.007	-0.583	-0.583	0.000	0.000	0.000	0.000
56	B	55	ASP	-1	-0.829	-0.884	21.762	12.289	12.289	0.000	0.000	0.000	0.000
57	B	56	SER	0	-0.023	-0.013	21.547	0.534	0.534	0.000	0.000	0.000	0.000
58	B	57	THR	0	-0.042	-0.029	22.187	-0.579	-0.579	0.000	0.000	0.000	0.000
59	B	58	TYR	0	0.034	0.014	22.615	0.538	0.538	0.000	0.000	0.000	0.000
60	B	59	ILE	0	0.011	0.019	23.129	-0.267	-0.267	0.000	0.000	0.000	0.000
61	B	60	THR	0	0.017	0.000	25.294	-0.479	-0.479	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.805	-0.907	29.049	9.889	9.889	0.000	0.000	0.000	0.000
63	B	62	SER	0	-0.058	-0.026	31.758	-0.098	-0.098	0.000	0.000	0.000	0.000
64	B	63	VAL	0	-0.007	-0.005	25.342	-0.091	-0.091	0.000	0.000	0.000	0.000
65	B	64	LYS	1	0.918	0.959	28.218	-10.082	-10.082	0.000	0.000	0.000	0.000
66	B	65	GLY	0	-0.033	0.001	29.133	-0.110	-0.110	0.000	0.000	0.000	0.000
67	B	66	ARG	1	0.717	0.835	29.652	-10.415	-10.415	0.000	0.000	0.000	0.000
68	B	67	PHE	0	-0.014	-0.012	24.657	0.098	0.098	0.000	0.000	0.000	0.000
69	B	68	THR	0	-0.026	-0.015	26.065	-0.244	-0.244	0.000	0.000	0.000	0.000
70	B	69	ILE	0	-0.024	0.003	18.185	0.139	0.139	0.000	0.000	0.000	0.000
71	B	70	SER	0	-0.032	-0.021	21.483	-0.495	-0.495	0.000	0.000	0.000	0.000
72	B	71	ARG	1	0.769	0.845	13.532	-18.185	-18.185	0.000	0.000	0.000	0.000
73	B	72	ASP	-1	-0.774	-0.852	19.511	13.223	13.223	0.000	0.000	0.000	0.000
74	B	73	GLU	-1	-0.929	-0.977	18.440	13.053	13.053	0.000	0.000	0.000	0.000
75	B	74	ASP	-1	-0.847	-0.879	16.791	16.064	16.064	0.000	0.000	0.000	0.000
76	B	75	SER	0	-0.056	-0.043	15.341	1.000	1.000	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.820	-0.908	12.234	21.374	21.374	0.000	0.000	0.000	0.000
78	B	77	THR	0	0.009	0.014	13.483	1.244	1.244	0.000	0.000	0.000	0.000
79	B	78	VAL	0	-0.025	-0.014	15.641	-0.887	-0.887	0.000	0.000	0.000	0.000
80	B	79	TYR	0	-0.055	-0.060	17.431	0.036	0.036	0.000	0.000	0.000	0.000
81	B	80	LEU	0	-0.021	-0.009	20.086	-0.175	-0.175	0.000	0.000	0.000	0.000
82	B	81	GLN	0	-0.017	-0.004	21.730	0.012	0.012	0.000	0.000	0.000	0.000
83	B	82	MET	0	-0.018	0.004	23.606	-0.059	-0.059	0.000	0.000	0.000	0.000
84	B	82	ASN	0	0.078	0.013	26.957	-0.134	-0.134	0.000	0.000	0.000	0.000
85	B	82	SER	0	0.020	0.005	30.759	0.049	0.049	0.000	0.000	0.000	0.000
86	B	82	LEU	0	-0.016	0.017	27.365	-0.026	-0.026	0.000	0.000	0.000	0.000
87	B	83	LYS	1	0.979	0.986	31.155	-9.374	-9.374	0.000	0.000	0.000	0.000
88	B	84	PRO	0	0.029	0.010	31.140	0.270	0.270	0.000	0.000	0.000	0.000
89	B	85	GLU	-1	-0.897	-0.961	30.847	9.434	9.434	0.000	0.000	0.000	0.000
90	B	86	ASP	-1	-0.792	-0.850	27.242	10.921	10.921	0.000	0.000	0.000	0.000
91	B	87	THR	0	0.011	0.024	26.078	0.476	0.476	0.000	0.000	0.000	0.000
92	B	88	ALA	0	-0.048	-0.023	22.615	-0.028	-0.028	0.000	0.000	0.000	0.000
93	B	89	THR	0	-0.040	-0.008	17.647	-0.393	-0.393	0.000	0.000	0.000	0.000
94	B	90	TYR	0	-0.004	-0.027	18.539	0.099	0.099	0.000	0.000	0.000	0.000
95	B	91	TYR	0	0.023	0.005	13.298	-0.296	-0.296	0.000	0.000	0.000	0.000
96	B	93	ALA	0	0.040	0.013	9.823	1.766	1.766	0.000	0.000	0.000	0.000
97	B	94	ALA	0	0.020	-0.002	7.572	-2.010	-2.010	0.000	0.000	0.000	0.000
98	B	95	ASP	-1	-0.741	-0.857	9.061	28.052	28.052	0.000	0.000	0.000	0.000
99	B	96	VAL	0	-0.004	-0.004	6.215	-2.186	-2.186	0.000	0.000	0.000	0.000
100	B	97	ASN	0	-0.060	-0.035	8.858	-0.333	-0.333	0.000	0.000	0.000	0.000
101	B	98	ARG	1	0.856	0.908	11.582	-24.429	-24.429	0.000	0.000	0.000	0.000
102	B	99	GLY	0	0.009	0.008	13.868	-1.230	-1.230	0.000	0.000	0.000	0.000
103	B	100	GLY	0	0.054	0.035	13.857	-0.813	-0.813	0.000	0.000	0.000	0.000
104	B	100	PHE	0	-0.091	-0.049	14.797	-0.965	-0.965	0.000	0.000	0.000	0.000
105	B	100	CYS	0	-0.032	-0.018	15.879	1.118	1.118	0.000	0.000	0.000	0.000
106	B	100	TYR	0	-0.017	0.010	17.353	-0.785	-0.785	0.000	0.000	0.000	0.000
107	B	100	ILE	0	-0.002	-0.010	18.077	0.669	0.669	0.000	0.000	0.000	0.000
108	B	100	GLU	-1	-0.844	-0.936	19.285	15.275	15.275	0.000	0.000	0.000	0.000
109	B	100	ASP	-1	-0.788	-0.897	15.469	19.341	19.341	0.000	0.000	0.000	0.000
110	B	100	TRP	0	0.005	0.014	14.551	1.518	1.518	0.000	0.000	0.000	0.000
111	B	100	TYR	0	-0.088	-0.041	14.480	0.757	0.757	0.000	0.000	0.000	0.000
112	B	100	PHE	0	-0.024	-0.015	11.081	1.170	1.170	0.000	0.000	0.000	0.000
113	B	101	SER	0	-0.013	-0.003	7.046	-1.334	-1.334	0.000	0.000	0.000	0.000
114	B	102	TYR	0	-0.062	-0.032	1.779	-30.126	-30.305	15.241	-7.501	-7.562	0.066
115	B	103	TRP	0	-0.013	-0.026	6.180	-6.665	-6.665	0.000	0.000	0.000	0.000
116	B	104	GLY	0	0.037	0.031	7.679	2.294	2.294	0.000	0.000	0.000	0.000
117	B	105	GLN	0	-0.023	-0.022	9.824	1.661	1.661	0.000	0.000	0.000	0.000
118	B	106	GLY	0	-0.013	-0.009	12.104	-1.069	-1.069	0.000	0.000	0.000	0.000
119	B	107	THR	0	-0.070	-0.039	15.142	-0.708	-0.708	0.000	0.000	0.000	0.000
120	B	108	GLN	0	0.003	0.002	18.174	-0.629	-0.629	0.000	0.000	0.000	0.000
121	B	109	VAL	0	0.013	0.010	21.694	-0.231	-0.231	0.000	0.000	0.000	0.000
122	B	110	THR	0	-0.025	-0.015	24.359	-0.071	-0.071	0.000	0.000	0.000	0.000
123	B	111	VAL	0	-0.002	0.008	27.891	-0.180	-0.180	0.000	0.000	0.000	0.000
124	B	112	SER	0	0.030	0.021	30.796	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	113	SER	0	0.016	-0.006	34.183	-0.138	-0.138	0.000	0.000	0.000	0.000
126	B	114	ALA	0	0.032	0.001	37.557	0.001	0.001	0.000	0.000	0.000	0.000
127	B	115	ALA	0	-0.029	-0.015	40.308	-0.068	-0.068	0.000	0.000	0.000	0.000
128	B	116	ALA	0	-0.011	-0.003	37.269	-0.074	-0.074	0.000	0.000	0.000	0.000
129	B	117	HIS	0	-0.024	-0.017	33.939	0.246	0.246	0.000	0.000	0.000	0.000
130	B	118	HIS	0	-0.005	0.003	36.269	-0.292	-0.292	0.000	0.000	0.000	0.000
131	B	119	HIS	0	0.010	0.023	34.481	0.365	0.365	0.000	0.000	0.000	0.000

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