FMO DATABASE

FMODB ID: QVNGY

Calculation Name: 5T3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T3W

Chain ID: A

ChEMBL ID:

UniProt ID: P27588

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1145168.362348
FMO2-HF: Nuclear repulsion	1091139.652272
FMO2-HF: Total energy	-54028.710077
FMO2-MP2: Total energy	-54185.825712

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:121:VAL)

Summations of interaction energy for fragment #1(A:121: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.
0.3	1.629	-0.016	-0.46	-0.852	0

Interaction energy analysis for fragmet #1(A:121:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.050

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].
3	A	123	LEU	0	-0.070	-0.024	3.720	0.021	1.350	-0.016	-0.460	-0.852
4	A	124	PRO	0	-0.021	-0.002	5.767	0.231	0.231	0.000	0.000	0.000
5	A	125	PRO	0	0.006	-0.003	8.833	0.123	0.123	0.000	0.000	0.000
6	A	126	PRO	0	0.009	-0.003	12.439	-0.015	-0.015	0.000	0.000	0.000
7	A	127	PRO	0	0.001	-0.005	14.371	-0.002	-0.002	0.000	0.000	0.000
8	A	128	LEU	0	0.011	0.007	16.603	0.028	0.028	0.000	0.000	0.000
9	A	129	TYR	0	-0.018	-0.007	19.754	0.006	0.006	0.000	0.000	0.000
10	A	130	ALA	0	0.000	0.006	22.928	0.004	0.004	0.000	0.000	0.000
11	A	147	ASP	-1	-0.939	-0.974	32.422	-0.023	-0.023	0.000	0.000	0.000
12	A	148	VAL	0	0.016	0.009	26.743	0.001	0.001	0.000	0.000	0.000
13	A	149	LEU	0	0.014	0.013	25.765	0.003	0.003	0.000	0.000	0.000
14	A	150	THR	0	-0.004	0.012	24.255	-0.002	-0.002	0.000	0.000	0.000
15	A	151	LEU	0	0.012	-0.009	19.600	0.005	0.005	0.000	0.000	0.000
16	A	152	GLU	-1	-0.905	-0.946	23.478	-0.001	-0.001	0.000	0.000	0.000
17	A	153	ASN	0	0.022	-0.020	26.765	0.006	0.006	0.000	0.000	0.000
18	A	154	LEU	0	-0.033	-0.019	23.800	0.002	0.002	0.000	0.000	0.000
19	A	155	GLY	0	0.058	0.022	26.896	0.004	0.004	0.000	0.000	0.000
20	A	156	HIS	0	0.034	0.022	28.036	0.004	0.004	0.000	0.000	0.000
21	A	157	ILE	0	-0.027	-0.020	29.286	0.002	0.002	0.000	0.000	0.000
22	A	158	LEU	0	-0.030	-0.004	26.743	0.002	0.002	0.000	0.000	0.000
23	A	159	SER	0	-0.009	0.005	31.189	0.002	0.002	0.000	0.000	0.000
24	A	160	TYR	0	-0.037	-0.027	33.483	0.000	0.000	0.000	0.000	0.000
25	A	161	LEU	0	-0.002	-0.024	33.115	0.000	0.000	0.000	0.000	0.000
26	A	162	HIS	0	0.014	0.038	34.174	0.000	0.000	0.000	0.000	0.000
27	A	163	ARG	1	0.903	0.954	36.072	-0.017	-0.017	0.000	0.000	0.000
28	A	164	SER	0	-0.024	0.003	39.004	-0.002	-0.002	0.000	0.000	0.000
29	A	165	GLU	-1	-0.913	-0.965	40.234	0.015	0.015	0.000	0.000	0.000
30	A	166	ILE	0	-0.016	-0.022	37.163	-0.002	-0.002	0.000	0.000	0.000
31	A	167	GLY	0	-0.016	-0.006	40.810	0.000	0.000	0.000	0.000	0.000
32	A	168	LYS	1	0.844	0.930	43.525	-0.012	-0.012	0.000	0.000	0.000
33	A	169	LEU	0	0.009	0.020	39.697	-0.001	-0.001	0.000	0.000	0.000
34	A	170	ASP	-1	-0.815	-0.898	42.980	0.003	0.003	0.000	0.000	0.000
35	A	171	GLU	-1	-0.913	-0.970	41.632	0.005	0.005	0.000	0.000	0.000
36	A	172	THR	0	0.015	-0.002	39.440	0.001	0.001	0.000	0.000	0.000
37	A	173	SER	0	-0.011	-0.007	38.148	0.000	0.000	0.000	0.000	0.000
38	A	174	LEU	0	-0.018	0.005	37.710	0.001	0.001	0.000	0.000	0.000
39	A	175	ARG	1	0.846	0.930	30.584	-0.005	-0.005	0.000	0.000	0.000
40	A	176	ALA	0	0.010	-0.004	33.794	0.001	0.001	0.000	0.000	0.000
41	A	177	ALA	0	0.055	0.017	32.732	0.001	0.001	0.000	0.000	0.000
42	A	178	LEU	0	-0.004	0.013	31.465	0.003	0.003	0.000	0.000	0.000
43	A	179	SER	0	-0.028	-0.007	29.132	0.002	0.002	0.000	0.000	0.000
44	A	180	LEU	0	0.008	0.002	27.863	0.001	0.001	0.000	0.000	0.000
45	A	181	THR	0	0.031	0.004	27.657	0.003	0.003	0.000	0.000	0.000
46	A	182	CYS	0	-0.040	-0.016	26.182	0.006	0.006	0.000	0.000	0.000
47	A	183	ALA	0	-0.047	-0.023	23.615	0.004	0.004	0.000	0.000	0.000
48	A	184	GLY	0	0.029	0.001	22.825	0.003	0.003	0.000	0.000	0.000
49	A	185	ILE	0	0.025	-0.001	23.490	0.007	0.007	0.000	0.000	0.000
50	A	186	ARG	1	0.852	0.942	19.831	-0.012	-0.012	0.000	0.000	0.000
51	A	187	LYS	1	0.855	0.944	18.841	-0.003	-0.003	0.000	0.000	0.000
52	A	188	THR	0	0.017	0.038	18.852	0.006	0.006	0.000	0.000	0.000
53	A	189	ASN	0	0.027	0.015	16.446	0.018	0.018	0.000	0.000	0.000
54	A	190	ARG	1	0.997	0.985	14.178	-0.159	-0.159	0.000	0.000	0.000
55	A	191	SER	0	-0.027	-0.008	18.270	-0.013	-0.013	0.000	0.000	0.000
56	A	192	LEU	0	0.045	0.020	19.997	-0.005	-0.005	0.000	0.000	0.000
57	A	193	ILE	0	0.021	0.025	21.109	-0.010	-0.010	0.000	0.000	0.000
58	A	194	ASN	0	-0.017	-0.015	24.313	-0.015	-0.015	0.000	0.000	0.000
59	A	195	THR	0	0.093	0.048	26.004	-0.003	-0.003	0.000	0.000	0.000
60	A	196	MET	0	-0.007	-0.005	25.047	-0.005	-0.005	0.000	0.000	0.000
61	A	197	THR	0	-0.017	-0.017	28.302	-0.006	-0.006	0.000	0.000	0.000
62	A	198	GLU	-1	-0.960	-0.971	30.251	0.070	0.070	0.000	0.000	0.000
63	A	199	LEU	0	0.007	0.014	31.530	-0.005	-0.005	0.000	0.000	0.000
64	A	200	HIS	0	0.016	0.016	32.227	-0.002	-0.002	0.000	0.000	0.000
65	A	201	MET	0	-0.034	0.004	34.083	-0.004	-0.004	0.000	0.000	0.000
66	A	202	ASN	0	0.013	-0.003	36.160	-0.003	-0.003	0.000	0.000	0.000
67	A	203	HIS	1	0.800	0.902	36.933	-0.037	-0.037	0.000	0.000	0.000
68	A	204	GLU	-1	-0.885	-0.948	37.779	0.028	0.028	0.000	0.000	0.000
69	A	205	ASN	0	-0.068	-0.019	40.193	-0.001	-0.001	0.000	0.000	0.000
70	A	206	LEU	0	-0.005	0.006	37.670	-0.001	-0.001	0.000	0.000	0.000
71	A	207	PRO	0	0.039	0.018	40.965	0.002	0.002	0.000	0.000	0.000
72	A	208	GLN	0	0.065	0.014	36.557	0.002	0.002	0.000	0.000	0.000
73	A	209	ASP	-1	-0.898	-0.933	38.087	0.040	0.040	0.000	0.000	0.000
74	A	210	GLN	0	-0.034	-0.032	38.085	0.000	0.000	0.000	0.000	0.000
75	A	211	ASN	0	0.014	0.009	32.091	0.000	0.000	0.000	0.000	0.000
76	A	212	GLY	0	-0.017	-0.012	32.019	0.002	0.002	0.000	0.000	0.000
77	A	213	VAL	0	0.079	0.045	31.771	0.002	0.002	0.000	0.000	0.000
78	A	214	ILE	0	0.051	0.032	31.428	0.000	0.000	0.000	0.000	0.000
79	A	215	LYS	1	0.913	0.949	26.199	-0.091	-0.091	0.000	0.000	0.000
80	A	216	GLN	0	-0.020	0.007	27.677	0.004	0.004	0.000	0.000	0.000
81	A	217	THR	0	-0.038	-0.009	27.947	-0.001	-0.001	0.000	0.000	0.000
82	A	218	TYR	0	-0.004	-0.021	26.192	-0.001	-0.001	0.000	0.000	0.000
83	A	219	THR	0	-0.062	-0.068	23.188	0.000	0.000	0.000	0.000	0.000
84	A	220	GLY	0	-0.017	-0.009	23.234	0.002	0.002	0.000	0.000	0.000
85	A	221	ILE	0	0.010	-0.005	24.410	-0.004	-0.004	0.000	0.000	0.000
86	A	222	HIS	0	-0.054	-0.027	17.158	-0.002	-0.002	0.000	0.000	0.000
87	A	223	LEU	0	-0.066	-0.050	17.985	0.002	0.002	0.000	0.000	0.000
88	A	224	ASP	-1	-0.827	-0.893	20.034	0.017	0.017	0.000	0.000	0.000
89	A	225	LYS	1	0.932	0.957	15.540	-0.053	-0.053	0.000	0.000	0.000
90	A	226	GLY	0	-0.009	-0.013	20.981	-0.001	-0.001	0.000	0.000	0.000
91	A	227	GLY	0	0.031	0.023	23.433	-0.002	-0.002	0.000	0.000	0.000
92	A	228	GLN	0	-0.008	0.001	24.820	-0.001	-0.001	0.000	0.000	0.000
93	A	229	PHE	0	0.002	0.005	26.151	0.001	0.001	0.000	0.000	0.000
94	A	230	GLU	-1	-0.809	-0.931	27.166	0.009	0.009	0.000	0.000	0.000
95	A	231	ALA	0	-0.020	-0.010	28.927	-0.001	-0.001	0.000	0.000	0.000
96	A	232	ALA	0	-0.001	-0.010	30.863	-0.001	-0.001	0.000	0.000	0.000
97	A	233	LEU	0	-0.006	0.005	31.098	0.000	0.000	0.000	0.000	0.000
98	A	234	TRP	0	-0.004	-0.014	33.437	0.000	0.000	0.000	0.000	0.000
99	A	235	GLN	0	-0.058	-0.030	35.460	0.000	0.000	0.000	0.000	0.000
100	A	236	GLY	0	-0.007	0.004	36.367	0.000	0.000	0.000	0.000	0.000
101	A	237	TRP	0	-0.014	-0.010	34.550	0.000	0.000	0.000	0.000	0.000
102	A	238	ASP	-1	-0.796	-0.890	38.638	0.018	0.018	0.000	0.000	0.000
103	A	239	LYS	1	0.989	0.962	40.432	-0.008	-0.008	0.000	0.000	0.000
104	A	240	ARG	1	0.958	0.997	41.295	-0.017	-0.017	0.000	0.000	0.000
105	A	241	SER	0	0.043	0.020	39.021	0.002	0.002	0.000	0.000	0.000
106	A	242	ILE	0	-0.025	0.001	35.765	0.002	0.002	0.000	0.000	0.000
107	A	243	SER	0	-0.059	-0.034	37.041	0.001	0.001	0.000	0.000	0.000
108	A	244	LEU	0	0.005	-0.003	38.688	0.001	0.001	0.000	0.000	0.000
109	A	245	PHE	0	0.014	0.007	30.274	0.001	0.001	0.000	0.000	0.000
110	A	246	VAL	0	0.019	-0.004	33.349	0.002	0.002	0.000	0.000	0.000
111	A	247	GLN	0	0.065	0.042	34.231	0.000	0.000	0.000	0.000	0.000
112	A	248	ALA	0	-0.001	0.012	35.525	0.001	0.001	0.000	0.000	0.000
113	A	249	ALA	0	0.024	0.001	30.119	0.003	0.003	0.000	0.000	0.000
114	A	250	LEU	0	-0.025	-0.011	30.791	0.002	0.002	0.000	0.000	0.000
115	A	251	TYR	0	-0.009	-0.011	32.373	0.001	0.001	0.000	0.000	0.000
116	A	252	VAL	0	-0.044	-0.012	28.922	0.002	0.002	0.000	0.000	0.000
117	A	253	MET	0	-0.039	-0.025	26.315	0.003	0.003	0.000	0.000	0.000
118	A	254	ASN	0	-0.065	-0.023	28.446	0.000	0.000	0.000	0.000	0.000
119	A	255	ASN	0	-0.075	-0.048	30.491	-0.002	-0.002	0.000	0.000	0.000
120	A	256	ILE	0	-0.039	0.004	25.633	0.004	0.004	0.000	0.000	0.000
121	A	257	PRO	0	0.014	0.010	23.655	-0.004	-0.004	0.000	0.000	0.000
122	A	258	CYS	0	-0.010	-0.019	21.480	0.006	0.006	0.000	0.000	0.000
123	A	259	GLU	-1	-0.846	-0.943	15.409	0.138	0.138	0.000	0.000	0.000
124	A	260	SER	0	-0.078	-0.031	17.905	0.005	0.005	0.000	0.000	0.000
125	A	261	SER	0	0.015	0.009	15.699	0.010	0.010	0.000	0.000	0.000
126	A	262	ILE	0	0.108	0.033	17.958	-0.016	-0.016	0.000	0.000	0.000
127	A	263	SER	0	-0.006	-0.002	16.047	-0.017	-0.017	0.000	0.000	0.000
128	A	264	VAL	0	0.033	0.007	16.431	-0.018	-0.018	0.000	0.000	0.000
129	A	265	GLN	0	-0.009	-0.002	19.086	-0.008	-0.008	0.000	0.000	0.000
130	A	266	ALA	0	0.046	0.026	22.139	-0.011	-0.011	0.000	0.000	0.000
131	A	267	SER	0	-0.061	-0.035	19.762	-0.012	-0.012	0.000	0.000	0.000
132	A	268	TYR	0	-0.045	-0.018	22.090	-0.012	-0.012	0.000	0.000	0.000
133	A	269	ASP	-1	-0.855	-0.936	24.500	0.061	0.061	0.000	0.000	0.000
134	A	270	HIS	0	-0.095	-0.038	24.999	-0.004	-0.004	0.000	0.000	0.000
135	A	271	PHE	0	-0.061	-0.035	22.815	-0.006	-0.006	0.000	0.000	0.000
136	A	272	ILE	0	-0.034	0.013	28.081	-0.005	-0.005	0.000	0.000	0.000
137	A	273	LEU	0	-0.059	-0.024	30.324	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:121:VAL)