FMO DATABASE

FMODB ID: 1N7ZZ

Calculation Name: 3I42-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3I42

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1H0I3

Base Structure: X-ray

Registration Date: 2023-09-21

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-978862.405112
FMO2-HF: Nuclear repulsion	932487.634711
FMO2-HF: Total energy	-46374.770401
FMO2-MP2: Total energy	-46508.774463

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-4.493	-2.095	-0.012	-1.167	-1.219	0.001

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.019

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	19	GLN	0	0.008	0.015	3.837	0.358	2.756	-0.012	-1.167	-1.219	0.001
4	A	20	GLN	0	-0.001	0.004	5.808	-0.291	-0.291	0.000	0.000	0.000	0.000
5	A	21	ALA	0	-0.005	-0.012	8.458	0.249	0.249	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.025	0.002	12.059	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	23	ILE	0	-0.004	-0.004	15.408	0.025	0.025	0.000	0.000	0.000	0.000
8	A	24	VAL	0	-0.029	-0.021	18.484	0.015	0.015	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.872	-0.953	21.851	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.880	-0.944	24.659	-0.130	-0.130	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.046	-0.018	27.752	0.001	0.001	0.000	0.000	0.000	0.000
12	A	28	GLN	0	-0.022	-0.033	26.176	0.002	0.002	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.008	0.007	25.506	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.003	0.003	25.891	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.044	0.017	22.335	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.830	-0.901	21.063	-0.304	-0.304	0.000	0.000	0.000	0.000
17	A	33	THR	0	0.007	0.014	21.104	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.025	-0.016	18.257	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	35	LYS	1	0.836	0.896	15.466	0.568	0.568	0.000	0.000	0.000	0.000
20	A	36	GLU	-1	-0.943	-0.968	16.417	-0.527	-0.527	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.057	-0.026	17.076	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	38	LEU	0	0.005	-0.002	13.518	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.808	-0.891	12.462	-0.984	-0.984	0.000	0.000	0.000	0.000
24	A	40	MET	0	-0.098	-0.039	12.513	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.060	-0.025	12.441	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	42	GLY	0	-0.016	0.004	8.701	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.021	-0.021	7.612	-0.730	-0.730	0.000	0.000	0.000	0.000
28	A	44	GLN	0	0.002	0.011	8.554	0.289	0.289	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.011	-0.001	10.173	0.113	0.113	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.796	-0.848	13.247	-0.359	-0.359	0.000	0.000	0.000	0.000
31	A	47	TYR	0	-0.038	-0.044	16.019	0.011	0.011	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.042	-0.013	19.321	0.016	0.016	0.000	0.000	0.000	0.000
33	A	49	MET	0	0.008	-0.005	22.128	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	50	SER	0	-0.015	-0.025	25.195	0.014	0.014	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.041	-0.007	25.035	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.070	-0.043	25.226	0.011	0.011	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.857	-0.907	23.742	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.010	0.014	21.046	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.000	-0.009	20.701	0.014	0.014	0.000	0.000	0.000	0.000
40	A	56	HIS	0	-0.006	0.009	21.992	0.024	0.024	0.000	0.000	0.000	0.000
41	A	57	ALA	0	-0.003	-0.012	18.071	0.012	0.012	0.000	0.000	0.000	0.000
42	A	58	MET	0	-0.020	-0.014	15.540	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.094	-0.034	17.817	0.040	0.040	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.073	-0.033	18.301	0.019	0.019	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.800	0.883	10.804	0.375	0.375	0.000	0.000	0.000	0.000
46	A	62	GLY	0	0.014	0.019	11.910	0.017	0.017	0.000	0.000	0.000	0.000
47	A	63	TYR	0	-0.053	-0.064	10.474	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.770	-0.859	7.110	0.928	0.928	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.012	0.000	10.007	0.032	0.032	0.000	0.000	0.000	0.000
50	A	66	VAL	0	0.009	0.001	12.988	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	67	PHE	0	-0.021	-0.020	14.086	0.029	0.029	0.000	0.000	0.000	0.000
52	A	68	ILE	0	-0.003	-0.005	18.855	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	ASP	-1	-0.742	-0.858	22.329	-0.142	-0.142	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.072	-0.044	25.493	0.018	0.018	0.000	0.000	0.000	0.000
55	A	71	ASN	0	-0.096	-0.042	28.240	0.021	0.021	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.041	0.029	25.468	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	73	PRO	0	-0.001	0.005	29.434	0.009	0.009	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.810	-0.899	29.598	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.041	-0.026	28.275	0.014	0.014	0.000	0.000	0.000	0.000
60	A	76	SER	0	0.014	0.021	30.971	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.091	0.037	26.850	0.004	0.004	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.031	-0.018	26.439	0.008	0.008	0.000	0.000	0.000	0.000
63	A	79	ALA	0	-0.019	-0.010	28.093	0.012	0.012	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.053	0.038	23.742	0.011	0.011	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.024	0.013	21.854	0.011	0.011	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.758	0.863	23.756	0.004	0.004	0.000	0.000	0.000	0.000
67	A	83	GLN	0	-0.064	-0.032	25.769	0.020	0.020	0.000	0.000	0.000	0.000
68	A	84	LEU	0	0.023	0.003	20.213	0.013	0.013	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.800	0.869	19.180	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	86	ALA	0	-0.050	-0.009	21.971	0.023	0.023	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.011	0.007	20.590	0.003	0.003	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.055	-0.023	21.064	0.019	0.019	0.000	0.000	0.000	0.000
73	A	89	MET	0	-0.020	-0.004	15.836	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.993	-0.992	12.489	0.796	0.796	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.873	0.926	6.908	-1.060	-1.060	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.052	-0.040	13.457	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.013	-0.009	13.131	0.055	0.055	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.808	0.895	13.365	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	95	PHE	0	0.021	-0.003	15.510	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.010	0.003	17.051	0.013	0.013	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.014	0.008	19.925	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.022	0.006	21.873	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	99	SER	0	-0.010	-0.038	24.634	0.011	0.011	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.017	0.014	28.365	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.044	-0.023	31.223	0.002	0.002	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.064	0.050	31.693	0.006	0.006	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.772	0.867	32.259	0.052	0.052	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.015	-0.027	34.866	0.002	0.002	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.715	-0.821	31.216	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.004	0.017	27.672	0.007	0.007	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.010	-0.001	31.569	0.003	0.003	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.819	0.867	31.676	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.767	-0.870	30.858	0.018	0.018	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.002	0.011	28.124	0.005	0.005	0.000	0.000	0.000	0.000
95	A	111	CYS	0	-0.024	-0.027	26.734	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.833	-0.888	26.288	0.036	0.036	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.004	0.004	25.010	0.013	0.013	0.000	0.000	0.000	0.000
98	A	114	PHE	0	-0.009	0.011	21.830	0.010	0.010	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.783	-0.859	18.368	0.111	0.111	0.000	0.000	0.000	0.000
100	A	116	PHE	0	0.010	0.002	15.437	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	117	TYR	0	-0.035	-0.025	20.634	0.002	0.002	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.003	0.012	19.556	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.906	-0.957	23.960	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.819	0.910	26.581	0.137	0.137	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.053	-0.038	27.858	0.015	0.015	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.041	0.010	21.159	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.816	-0.903	22.513	-0.323	-0.323	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.043	0.004	17.469	0.000	0.000	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.026	-0.004	18.312	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	126	SER	0	-0.044	-0.041	20.302	0.007	0.007	0.000	0.000	0.000	0.000
111	A	127	LEU	0	-0.036	-0.024	16.424	0.017	0.017	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.850	-0.909	14.290	-0.580	-0.580	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.044	0.024	14.446	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.035	-0.016	15.258	0.044	0.044	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.019	-0.016	11.146	0.079	0.079	0.000	0.000	0.000	0.000
116	A	132	GLN	0	-0.084	-0.049	10.515	0.023	0.023	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.080	-0.046	11.633	0.094	0.094	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.081	-0.037	9.072	0.116	0.116	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.947	-0.933	5.363	-2.261	-2.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)