FMO DATABASE

FMODB ID: 52NLZ

Calculation Name: 4U64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U64

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZXA3

Base Structure: X-ray

Registration Date: 2023-06-22

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1070654.51245
FMO2-HF: Nuclear repulsion	1018283.380067
FMO2-HF: Total energy	-52371.132383
FMO2-MP2: Total energy	-52522.286766

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:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-4.511	-0.465	2.537	-2.18	-4.402	-0.016

Interaction energy analysis for fragmet #1(A:22:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.021

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	24	PHE	0	0.044	0.010	2.417	-5.053	-1.023	2.538	-2.179	-4.389	-0.016
4	A	25	ILE	0	0.002	0.002	5.087	0.574	0.590	-0.001	-0.001	-0.013	0.000
5	A	26	THR	0	0.029	0.018	8.758	0.011	0.011	0.000	0.000	0.000	0.000
6	A	27	MET	0	0.087	0.037	11.281	0.108	0.108	0.000	0.000	0.000	0.000
7	A	28	ASN	0	-0.019	-0.007	13.534	0.111	0.111	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.018	-0.004	13.421	0.091	0.091	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.039	0.025	12.582	0.064	0.064	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.865	0.915	14.626	0.335	0.335	0.000	0.000	0.000	0.000
11	A	32	ASN	0	0.008	-0.007	17.984	0.057	0.057	0.000	0.000	0.000	0.000
12	A	33	PHE	0	0.018	0.024	16.877	0.036	0.036	0.000	0.000	0.000	0.000
13	A	34	PHE	0	0.037	0.008	15.657	0.037	0.037	0.000	0.000	0.000	0.000
14	A	35	ILE	0	-0.016	-0.002	20.438	0.025	0.025	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.010	0.008	22.405	0.010	0.010	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.029	-0.010	21.336	0.030	0.030	0.000	0.000	0.000	0.000
17	A	38	LEU	0	-0.012	-0.019	22.839	0.017	0.017	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.883	-0.908	25.650	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	40	SER	0	0.040	0.000	26.639	0.006	0.006	0.000	0.000	0.000	0.000
20	A	41	ASN	0	0.030	0.027	26.431	0.018	0.018	0.000	0.000	0.000	0.000
21	A	42	ALA	0	-0.004	-0.001	28.455	0.010	0.010	0.000	0.000	0.000	0.000
22	A	43	GLN	0	-0.019	-0.025	31.333	0.002	0.002	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.879	-0.941	29.606	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.056	-0.036	31.182	0.010	0.010	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.001	-0.002	33.762	0.005	0.005	0.000	0.000	0.000	0.000
26	A	47	THR	0	0.017	-0.005	36.132	0.002	0.002	0.000	0.000	0.000	0.000
27	A	48	SER	0	-0.026	-0.011	35.083	0.005	0.005	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.009	-0.011	37.343	0.004	0.004	0.000	0.000	0.000	0.000
29	A	50	GLY	0	-0.009	-0.002	39.589	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.021	-0.012	40.308	0.002	0.002	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.036	-0.032	40.779	0.003	0.003	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.017	-0.024	42.102	0.002	0.002	0.000	0.000	0.000	0.000
33	A	54	SER	0	-0.039	-0.013	45.113	0.001	0.001	0.000	0.000	0.000	0.000
34	A	55	GLN	0	0.085	0.029	47.865	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	56	SER	0	0.040	0.016	47.937	0.000	0.000	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.023	0.003	48.028	0.000	0.000	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.016	0.008	50.440	0.000	0.000	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.095	-0.052	53.319	0.000	0.000	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.102	-0.046	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.814	-0.881	51.163	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	62	VAL	0	0.024	-0.012	49.162	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.025	0.006	48.126	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	64	THR	0	-0.006	-0.021	46.699	0.001	0.001	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.030	-0.003	45.211	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.836	-0.913	43.664	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.011	-0.001	42.385	0.000	0.000	0.000	0.000	0.000	0.000
47	A	68	MET	0	-0.034	0.012	40.617	0.000	0.000	0.000	0.000	0.000	0.000
48	A	69	VAL	0	0.009	0.004	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.835	0.897	37.860	0.006	0.006	0.000	0.000	0.000	0.000
50	A	71	ALA	0	0.007	0.015	36.681	0.000	0.000	0.000	0.000	0.000	0.000
51	A	72	VAL	0	-0.035	-0.018	33.631	0.000	0.000	0.000	0.000	0.000	0.000
52	A	73	PHE	0	-0.010	-0.037	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.819	-0.890	33.468	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.868	0.953	29.198	0.025	0.025	0.000	0.000	0.000	0.000
55	A	76	GLY	0	0.024	0.016	28.748	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.048	-0.023	25.699	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	78	PHE	0	-0.030	-0.022	28.219	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	79	SER	0	0.034	0.015	31.453	0.005	0.005	0.000	0.000	0.000	0.000
59	A	80	SER	0	-0.056	-0.053	33.394	0.004	0.004	0.000	0.000	0.000	0.000
60	A	81	ILE	0	0.001	0.015	34.722	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.780	0.891	38.298	0.052	0.052	0.000	0.000	0.000	0.000
62	A	83	VAL	0	0.061	0.037	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	84	GLN	0	0.010	0.005	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	85	ASP	-1	-0.746	-0.869	47.704	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.008	-0.006	50.133	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.846	0.918	51.821	0.018	0.018	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.028	0.029	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.854	0.929	50.009	0.021	0.021	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.031	0.004	46.049	0.001	0.001	0.000	0.000	0.000	0.000
70	A	91	ILE	0	-0.070	-0.030	47.960	0.002	0.002	0.000	0.000	0.000	0.000
71	A	92	ILE	0	0.013	0.013	43.141	0.001	0.001	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.014	-0.015	41.664	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.812	0.914	38.623	0.022	0.022	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.958	0.958	37.769	0.046	0.046	0.000	0.000	0.000	0.000
75	A	96	GLN	0	-0.042	0.003	30.546	0.010	0.010	0.000	0.000	0.000	0.000
76	A	97	LEU	0	-0.044	-0.010	34.670	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.022	0.021	30.212	0.002	0.002	0.000	0.000	0.000	0.000
78	A	99	GLN	0	0.014	-0.008	29.900	0.006	0.006	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.921	-0.965	29.903	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.047	-0.030	25.830	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	102	ASP	-1	-0.883	-0.912	23.335	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	103	ILE	0	-0.025	-0.010	21.308	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	104	PRO	0	0.015	0.015	21.723	0.008	0.008	0.000	0.000	0.000	0.000
84	A	105	GLN	0	0.082	0.030	24.311	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	106	TRP	0	0.017	-0.005	18.766	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.050	0.029	16.493	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.030	0.015	21.843	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.037	-0.037	24.122	0.006	0.006	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.001	0.019	18.603	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	ILE	0	0.022	0.010	18.224	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.856	0.965	21.451	0.185	0.185	0.000	0.000	0.000	0.000
92	A	113	TRP	0	0.002	-0.006	21.553	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	114	PRO	0	0.007	0.009	26.673	0.006	0.006	0.000	0.000	0.000	0.000
94	A	115	SER	0	0.000	-0.023	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	116	THR	0	0.010	0.007	30.843	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.841	-0.914	32.627	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.816	0.906	32.227	0.084	0.084	0.000	0.000	0.000	0.000
98	A	119	SER	0	0.018	0.003	35.923	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	SER	0	0.019	0.018	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.024	-0.005	40.899	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	ILE	0	-0.019	-0.004	44.203	0.001	0.001	0.000	0.000	0.000	0.000
102	A	123	MET	0	-0.019	-0.010	46.172	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.862	-0.921	48.712	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.030	0.013	51.227	0.000	0.000	0.000	0.000	0.000	0.000
105	A	126	TRP	0	-0.018	-0.022	50.865	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	127	MET	0	-0.035	-0.004	52.907	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	GLN	0	0.003	-0.012	49.679	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	ALA	0	0.015	0.012	50.211	0.001	0.001	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.011	-0.009	48.536	0.000	0.000	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.050	-0.001	43.080	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	132	VAL	0	0.009	0.011	39.529	0.001	0.001	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.049	-0.031	39.186	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.020	0.017	33.237	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	ALA	0	0.039	0.033	33.866	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	136	SER	0	0.024	0.018	28.345	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.783	-0.869	28.582	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	138	PRO	0	0.012	-0.002	25.352	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.075	-0.057	24.251	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	140	TYR	0	0.029	0.018	23.164	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	141	VAL	0	-0.018	-0.014	19.146	0.002	0.002	0.000	0.000	0.000	0.000
121	A	142	TYR	0	0.009	0.005	19.538	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.090	0.038	19.513	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	144	SER	0	0.010	0.003	16.761	0.000	0.000	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.008	0.003	14.756	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	146	TRP	0	0.015	-0.002	14.833	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.857	0.908	15.444	0.074	0.074	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.074	-0.039	11.032	0.048	0.048	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.036	0.006	10.347	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	150	VAL	0	-0.001	-0.006	6.621	0.049	0.049	0.000	0.000	0.000	0.000
130	A	151	GLU	-1	-0.973	-0.975	10.063	-0.635	-0.635	0.000	0.000	0.000	0.000
131	A	152	MET	0	-0.039	-0.017	5.081	-0.149	-0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:THR)