FMO DATABASE

FMODB ID: QV8ZY

Calculation Name: 3ZQ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZQ7

Chain ID: A

ChEMBL ID:

UniProt ID: P21866

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-806546.217932
FMO2-HF: Nuclear repulsion	766193.309957
FMO2-HF: Total energy	-40352.907975
FMO2-MP2: Total energy	-40472.819109

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:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
0.105	1.406	-0.009	-0.51	-0.782	0

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.051

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	7	PRO	0	-0.014	-0.009	3.883	-0.696	0.605	-0.009	-0.510	-0.782
4	A	8	LEU	0	-0.015	0.009	6.466	0.396	0.396	0.000	0.000	0.000
5	A	9	VAL	0	-0.001	0.007	7.342	0.263	0.263	0.000	0.000	0.000
6	A	10	LYS	1	0.856	0.893	9.615	-0.035	-0.035	0.000	0.000	0.000
7	A	11	PHE	0	-0.031	-0.014	12.697	0.063	0.063	0.000	0.000	0.000
8	A	12	SER	0	-0.034	-0.035	14.927	0.014	0.014	0.000	0.000	0.000
9	A	13	ASP	-1	-0.802	-0.869	18.480	0.013	0.013	0.000	0.000	0.000
10	A	14	VAL	0	-0.036	-0.010	16.429	-0.017	-0.017	0.000	0.000	0.000
11	A	15	THR	0	-0.096	-0.077	14.602	0.015	0.015	0.000	0.000	0.000
12	A	16	VAL	0	0.030	-0.008	12.048	-0.012	-0.012	0.000	0.000	0.000
13	A	17	ASP	-1	-0.794	-0.876	10.963	-0.788	-0.788	0.000	0.000	0.000
14	A	18	LEU	0	-0.047	-0.036	6.523	0.075	0.075	0.000	0.000	0.000
15	A	19	ALA	0	-0.038	-0.016	8.258	0.000	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.006	-0.010	10.063	0.113	0.113	0.000	0.000	0.000
17	A	21	ARG	1	0.805	0.900	11.572	0.637	0.637	0.000	0.000	0.000
18	A	22	VAL	0	0.023	0.036	15.034	0.051	0.051	0.000	0.000	0.000
19	A	23	ILE	0	-0.021	-0.027	15.427	-0.039	-0.039	0.000	0.000	0.000
20	A	24	HIS	0	-0.002	0.017	17.192	0.034	0.034	0.000	0.000	0.000
21	A	25	ARG	1	0.778	0.843	19.111	0.036	0.036	0.000	0.000	0.000
22	A	26	GLY	0	0.004	0.021	21.889	-0.004	-0.004	0.000	0.000	0.000
23	A	27	GLU	-1	-0.834	-0.893	18.183	-0.022	-0.022	0.000	0.000	0.000
24	A	28	GLU	-1	-0.933	-0.956	22.180	-0.049	-0.049	0.000	0.000	0.000
25	A	29	GLU	-1	-0.828	-0.910	21.087	-0.171	-0.171	0.000	0.000	0.000
26	A	30	VAL	0	-0.021	-0.008	21.297	0.011	0.011	0.000	0.000	0.000
27	A	31	HIS	0	-0.012	-0.026	21.713	-0.012	-0.012	0.000	0.000	0.000
28	A	32	LEU	0	-0.030	0.000	18.193	0.014	0.014	0.000	0.000	0.000
29	A	33	THR	0	-0.023	-0.029	22.219	-0.007	-0.007	0.000	0.000	0.000
30	A	34	PRO	0	0.043	0.002	20.232	-0.011	-0.011	0.000	0.000	0.000
31	A	35	ILE	0	0.005	0.007	19.376	-0.021	-0.021	0.000	0.000	0.000
32	A	36	GLU	-1	-0.724	-0.823	19.927	-0.124	-0.124	0.000	0.000	0.000
33	A	37	PHE	0	0.057	0.041	12.567	0.005	0.005	0.000	0.000	0.000
34	A	38	ARG	1	0.876	0.942	12.124	0.304	0.304	0.000	0.000	0.000
35	A	39	LEU	0	-0.010	-0.015	15.345	-0.015	-0.015	0.000	0.000	0.000
36	A	40	LEU	0	0.051	0.018	14.411	0.008	0.008	0.000	0.000	0.000
37	A	41	ALA	0	0.030	0.019	11.458	-0.006	-0.006	0.000	0.000	0.000
38	A	42	VAL	0	-0.056	-0.017	11.013	-0.040	-0.040	0.000	0.000	0.000
39	A	43	LEU	0	-0.002	-0.007	12.542	0.025	0.025	0.000	0.000	0.000
40	A	44	LEU	0	0.032	0.020	9.688	0.049	0.049	0.000	0.000	0.000
41	A	45	ASN	0	-0.059	-0.040	6.548	-0.080	-0.080	0.000	0.000	0.000
42	A	46	ASN	0	-0.099	-0.060	8.813	0.100	0.100	0.000	0.000	0.000
43	A	47	ALA	0	0.077	0.055	10.440	0.035	0.035	0.000	0.000	0.000
44	A	48	GLY	0	-0.001	0.001	12.254	0.048	0.048	0.000	0.000	0.000
45	A	49	LYS	1	0.853	0.924	11.385	0.008	0.008	0.000	0.000	0.000
46	A	50	VAL	0	0.009	0.010	16.118	-0.018	-0.018	0.000	0.000	0.000
47	A	51	LEU	0	-0.047	-0.014	15.067	-0.006	-0.006	0.000	0.000	0.000
48	A	52	THR	0	0.016	-0.038	19.281	-0.002	-0.002	0.000	0.000	0.000
49	A	53	GLN	0	0.052	0.018	21.668	-0.013	-0.013	0.000	0.000	0.000
50	A	54	ARG	1	0.992	0.999	23.023	0.028	0.028	0.000	0.000	0.000
51	A	55	GLN	0	0.051	0.056	18.110	-0.002	-0.002	0.000	0.000	0.000
52	A	56	LEU	0	0.032	0.032	17.465	-0.020	-0.020	0.000	0.000	0.000
53	A	57	LEU	0	0.013	0.004	19.554	-0.017	-0.017	0.000	0.000	0.000
54	A	58	ASN	0	-0.010	-0.012	20.230	-0.005	-0.005	0.000	0.000	0.000
55	A	59	GLN	0	-0.034	-0.009	13.658	-0.041	-0.041	0.000	0.000	0.000
56	A	60	VAL	0	-0.023	-0.012	16.923	-0.034	-0.034	0.000	0.000	0.000
57	A	61	TRP	0	-0.036	-0.015	18.828	-0.002	-0.002	0.000	0.000	0.000
58	A	62	GLY	0	0.025	0.023	21.752	-0.007	-0.007	0.000	0.000	0.000
59	A	63	PRO	0	0.005	0.000	22.507	0.010	0.010	0.000	0.000	0.000
60	A	64	ASN	0	-0.045	-0.012	25.403	0.004	0.004	0.000	0.000	0.000
61	A	65	ALA	0	0.042	0.008	25.043	0.000	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.012	-0.017	27.121	0.002	0.002	0.000	0.000	0.000
63	A	67	GLU	-1	-0.879	-0.927	28.923	-0.045	-0.045	0.000	0.000	0.000
64	A	68	HIS	0	-0.004	-0.019	28.003	-0.003	-0.003	0.000	0.000	0.000
65	A	69	SER	0	-0.006	0.000	27.279	-0.004	-0.004	0.000	0.000	0.000
66	A	70	HIS	0	0.012	0.006	28.086	0.003	0.003	0.000	0.000	0.000
67	A	71	TYR	0	0.051	0.016	27.123	0.001	0.001	0.000	0.000	0.000
68	A	72	LEU	0	0.002	0.012	21.565	-0.005	-0.005	0.000	0.000	0.000
69	A	73	ARG	1	0.927	0.968	24.792	0.033	0.033	0.000	0.000	0.000
70	A	74	ILE	0	0.021	0.017	27.397	0.003	0.003	0.000	0.000	0.000
71	A	75	TYR	0	0.035	0.008	23.045	-0.001	-0.001	0.000	0.000	0.000
72	A	76	MET	0	-0.013	0.002	20.427	-0.004	-0.004	0.000	0.000	0.000
73	A	77	GLY	0	-0.009	-0.001	23.831	0.006	0.006	0.000	0.000	0.000
74	A	78	HIS	0	-0.041	-0.029	24.969	0.010	0.010	0.000	0.000	0.000
75	A	79	LEU	0	-0.011	0.000	18.956	0.001	0.001	0.000	0.000	0.000
76	A	80	ARG	1	0.799	0.880	22.600	0.031	0.031	0.000	0.000	0.000
77	A	81	GLN	0	-0.019	-0.024	24.602	0.002	0.002	0.000	0.000	0.000
78	A	82	LYS	1	0.837	0.905	23.508	0.113	0.113	0.000	0.000	0.000
79	A	83	LEU	0	-0.015	0.004	18.362	0.000	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.769	-0.871	21.535	0.018	0.018	0.000	0.000	0.000
81	A	85	GLN	0	0.030	0.022	23.783	-0.008	-0.008	0.000	0.000	0.000
82	A	86	ASP	-1	-0.777	-0.881	26.345	0.006	0.006	0.000	0.000	0.000
83	A	87	PRO	0	-0.018	-0.021	27.231	0.002	0.002	0.000	0.000	0.000
84	A	88	ALA	0	-0.004	0.006	28.305	-0.003	-0.003	0.000	0.000	0.000
85	A	89	ARG	1	0.795	0.891	29.160	-0.020	-0.020	0.000	0.000	0.000
86	A	90	PRO	0	0.016	0.017	23.713	0.006	0.006	0.000	0.000	0.000
87	A	91	ARG	1	0.870	0.916	22.219	-0.036	-0.036	0.000	0.000	0.000
88	A	92	HIS	0	-0.022	0.001	17.371	0.010	0.010	0.000	0.000	0.000
89	A	93	PHE	0	0.057	0.026	17.755	-0.004	-0.004	0.000	0.000	0.000
90	A	94	ILE	0	0.022	0.026	20.557	-0.001	-0.001	0.000	0.000	0.000
91	A	95	THR	0	-0.007	-0.016	22.319	-0.013	-0.013	0.000	0.000	0.000
92	A	96	GLU	-1	-0.827	-0.903	22.356	0.046	0.046	0.000	0.000	0.000
93	A	97	THR	0	0.030	-0.009	25.461	-0.008	-0.008	0.000	0.000	0.000
94	A	98	GLY	0	-0.003	0.013	29.188	0.003	0.003	0.000	0.000	0.000
95	A	99	ILE	0	-0.003	0.010	24.152	-0.005	-0.005	0.000	0.000	0.000
96	A	100	GLY	0	-0.025	-0.048	23.611	-0.010	-0.010	0.000	0.000	0.000
97	A	101	TYR	0	-0.045	-0.009	20.868	0.004	0.004	0.000	0.000	0.000
98	A	102	ARG	1	0.849	0.918	18.171	-0.078	-0.078	0.000	0.000	0.000
99	A	103	PHE	0	0.028	0.027	12.647	-0.008	-0.008	0.000	0.000	0.000
100	A	104	MET	0	0.005	0.015	15.567	0.028	0.028	0.000	0.000	0.000
101	A	105	LEU	0	0.025	0.017	12.054	-0.010	-0.010	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)