FMO DATABASE

FMODB ID: 6695Z

Calculation Name: 3ZH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZH6

Chain ID: A

ChEMBL ID:

UniProt ID: A4NBN9

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1205893.629554
FMO2-HF: Nuclear repulsion	1151857.643383
FMO2-HF: Total energy	-54035.986171
FMO2-MP2: Total energy	-54193.424446

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:26:ASN)

Summations of interaction energy for fragment #1(A:26:ASN)

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.
14.039	-5.383	-0.452	21.707	-1.831	-0.015

Interaction energy analysis for fragmet #1(A:26:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : 0.016

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	28	MET	0	-0.012	-0.010	2.373	20.400	0.638	-0.451	21.737	-1.523	-0.015
4	A	29	LYS	1	0.953	0.968	4.859	-2.079	-1.920	0.000	-0.019	-0.139	0.000
5	A	30	LEU	0	-0.018	-0.011	7.618	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	31	ALA	0	0.010	0.012	11.093	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	32	PRO	0	-0.040	-0.016	14.458	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	33	PRO	0	-0.021	-0.008	16.698	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.048	0.011	20.246	0.006	0.006	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.916	-0.929	22.882	0.328	0.328	0.000	0.000	0.000	0.000
11	A	36	VAL	0	-0.072	-0.052	24.738	0.043	0.043	0.000	0.000	0.000	0.000
12	A	37	ARG	1	0.919	0.985	23.656	-0.506	-0.506	0.000	0.000	0.000	0.000
13	A	38	SER	0	0.043	0.001	27.641	0.000	0.000	0.000	0.000	0.000	0.000
14	A	39	GLY	0	0.082	0.041	30.444	0.015	0.015	0.000	0.000	0.000	0.000
15	A	40	TYR	0	-0.014	-0.001	26.398	0.026	0.026	0.000	0.000	0.000	0.000
16	A	41	ILE	0	0.011	0.004	29.185	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	42	ARG	1	0.874	0.941	24.130	-0.433	-0.433	0.000	0.000	0.000	0.000
18	A	43	MET	0	-0.057	-0.007	26.312	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	44	VAL	0	0.031	0.007	26.897	0.016	0.016	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.857	0.933	25.942	-0.339	-0.339	0.000	0.000	0.000	0.000
21	A	46	ASN	0	0.004	0.000	19.609	0.031	0.031	0.000	0.000	0.000	0.000
22	A	47	VAL	0	0.082	0.042	21.355	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.003	0.001	17.654	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	49	TYR	0	-0.017	-0.020	20.833	0.039	0.039	0.000	0.000	0.000	0.000
25	A	50	TYR	0	0.016	0.001	21.632	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.001	0.008	25.815	0.030	0.030	0.000	0.000	0.000	0.000
27	A	52	ASP	-1	-0.822	-0.909	27.825	0.402	0.402	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.010	0.000	29.465	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	54	GLU	-1	-0.944	-0.970	32.599	0.281	0.281	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.072	-0.023	30.911	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	56	ILE	0	-0.048	-0.022	33.044	0.000	0.000	0.000	0.000	0.000	0.000
32	A	57	TRP	0	-0.001	0.010	35.419	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	58	VAL	0	-0.029	-0.023	38.229	0.008	0.008	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.859	-0.918	40.997	0.196	0.196	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.029	-0.028	42.676	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	61	GLN	0	-0.048	-0.017	45.778	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	62	GLU	-1	-0.897	-0.952	44.454	0.170	0.170	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.055	0.025	44.255	0.010	0.010	0.000	0.000	0.000	0.000
39	A	64	GLN	0	-0.008	-0.025	43.185	0.014	0.014	0.000	0.000	0.000	0.000
40	A	65	ILE	0	-0.088	-0.032	38.835	0.015	0.015	0.000	0.000	0.000	0.000
41	A	66	VAL	0	0.043	0.022	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	67	HIS	0	0.027	0.069	34.496	0.029	0.029	0.000	0.000	0.000	0.000
43	A	68	PHE	0	0.027	0.006	29.242	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.772	-0.885	27.119	0.474	0.474	0.000	0.000	0.000	0.000
45	A	70	ALA	0	-0.054	-0.026	25.229	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	71	VAL	0	-0.008	-0.008	21.791	0.034	0.034	0.000	0.000	0.000	0.000
47	A	72	VAL	0	-0.031	-0.016	17.443	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	73	ASN	0	0.041	0.034	17.357	0.118	0.118	0.000	0.000	0.000	0.000
49	A	74	MET	0	-0.039	-0.022	12.711	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	75	ASP	-1	-0.842	-0.920	11.386	1.363	1.363	0.000	0.000	0.000	0.000
51	A	76	ARG	1	0.913	0.954	6.684	-2.889	-2.889	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.017	0.024	7.613	-0.426	-0.426	0.000	0.000	0.000	0.000
53	A	78	LEU	0	-0.016	-0.003	7.316	0.880	0.880	0.000	0.000	0.000	0.000
54	A	79	TYR	0	0.033	0.013	4.551	0.015	0.196	-0.001	-0.011	-0.169	0.000
55	A	80	VAL	0	-0.034	-0.021	9.001	-0.198	-0.198	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.064	-0.056	12.090	-0.212	-0.212	0.000	0.000	0.000	0.000
57	A	82	PRO	0	-0.007	-0.006	13.405	0.004	0.004	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.809	-0.900	13.083	0.397	0.397	0.000	0.000	0.000	0.000
59	A	84	PRO	0	0.027	0.015	9.064	0.189	0.189	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.921	0.962	8.472	-0.279	-0.279	0.000	0.000	0.000	0.000
61	A	86	ARG	1	0.841	0.930	9.607	-0.466	-0.466	0.000	0.000	0.000	0.000
62	A	87	TYR	0	0.007	-0.001	7.926	0.165	0.165	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.020	-0.007	10.057	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	89	ARG	1	0.948	0.965	11.780	-0.817	-0.817	0.000	0.000	0.000	0.000
65	A	90	SER	0	-0.029	-0.025	13.985	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.032	-0.014	16.583	0.023	0.023	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.787	0.878	18.892	-0.563	-0.563	0.000	0.000	0.000	0.000
68	A	93	GLN	0	-0.084	-0.060	21.642	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	94	TYR	0	0.071	-0.029	24.649	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.868	0.933	25.428	-0.515	-0.515	0.000	0.000	0.000	0.000
71	A	96	ILE	0	0.036	0.025	30.274	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.024	-0.014	33.959	0.009	0.009	0.000	0.000	0.000	0.000
73	A	98	ASN	0	0.053	0.044	35.628	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	99	CYS	0	-0.021	-0.049	36.717	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	100	ALA	0	0.002	0.010	40.399	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	101	ASN	0	0.002	-0.015	40.059	0.005	0.005	0.000	0.000	0.000	0.000
77	A	102	TYR	0	0.005	0.010	36.564	0.009	0.009	0.000	0.000	0.000	0.000
78	A	103	HIS	0	0.013	0.008	35.891	0.022	0.022	0.000	0.000	0.000	0.000
79	A	104	LEU	0	0.003	-0.006	29.459	0.004	0.004	0.000	0.000	0.000	0.000
80	A	105	THR	0	-0.030	-0.048	31.647	0.009	0.009	0.000	0.000	0.000	0.000
81	A	106	GLN	0	0.011	0.022	24.684	0.011	0.011	0.000	0.000	0.000	0.000
82	A	107	VAL	0	-0.089	0.008	28.433	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	108	ARG	1	0.818	0.629	24.775	-0.474	-0.474	0.000	0.000	0.000	0.000
84	A	109	THR	0	0.045	0.249	19.733	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.803	-0.896	20.739	0.563	0.563	0.000	0.000	0.000	0.000
86	A	111	PHE	0	-0.009	-0.020	15.486	0.050	0.050	0.000	0.000	0.000	0.000
87	A	112	TYR	0	0.038	0.026	17.156	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.792	-0.897	14.669	0.966	0.966	0.000	0.000	0.000	0.000
89	A	114	GLU	-1	-0.894	-0.933	15.422	0.648	0.648	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.012	-0.026	14.654	0.041	0.041	0.000	0.000	0.000	0.000
91	A	116	TRP	0	-0.005	-0.027	18.895	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.002	0.013	20.498	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	118	GLN	0	0.041	0.016	20.943	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.115	0.064	19.851	0.071	0.071	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.062	-0.031	17.323	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	121	ARG	1	0.893	0.941	18.285	-0.426	-0.426	0.000	0.000	0.000	0.000
97	A	122	ALA	0	-0.032	-0.010	16.463	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.007	-0.002	18.573	0.043	0.043	0.000	0.000	0.000	0.000
99	A	124	PRO	0	-0.032	-0.007	18.735	0.000	0.000	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.982	0.992	17.680	-0.582	-0.582	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.986	0.990	21.569	-0.408	-0.408	0.000	0.000	0.000	0.000
102	A	127	GLN	0	0.025	0.019	22.668	0.060	0.060	0.000	0.000	0.000	0.000
103	A	128	LYS	1	0.934	0.967	20.447	-0.682	-0.682	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.928	0.984	24.950	-0.347	-0.347	0.000	0.000	0.000	0.000
105	A	130	HIS	0	0.007	0.003	24.691	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.044	0.043	29.742	0.012	0.012	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.038	-0.004	27.936	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.036	0.024	32.225	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.048	-0.019	31.142	0.011	0.011	0.000	0.000	0.000	0.000
110	A	135	THR	0	0.043	0.016	33.036	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	136	PRO	0	0.011	-0.014	33.214	0.019	0.019	0.000	0.000	0.000	0.000
112	A	137	ASP	-1	-0.886	-0.921	32.279	0.277	0.277	0.000	0.000	0.000	0.000
113	A	138	THR	0	0.003	-0.004	28.382	0.030	0.030	0.000	0.000	0.000	0.000
114	A	139	THR	0	0.015	-0.010	24.811	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.013	-0.001	26.065	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	141	TYR	0	0.049	0.043	29.189	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	142	ASN	0	0.004	-0.012	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.025	0.003	29.727	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	144	ALA	0	0.031	0.015	31.840	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	145	GLN	0	-0.012	0.001	34.770	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	146	ILE	0	0.005	0.003	32.744	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	147	ILE	0	0.014	0.008	32.958	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.084	-0.036	39.685	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	150	ASN	0	-0.046	-0.025	38.772	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	151	TYR	0	-0.012	0.004	36.953	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	152	GLY	0	0.028	0.034	41.140	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	153	LYS	1	0.817	0.909	42.875	-0.203	-0.203	0.000	0.000	0.000	0.000
128	A	154	ALA	0	0.019	0.010	44.325	0.005	0.005	0.000	0.000	0.000	0.000
129	A	155	PHE	0	0.048	0.030	45.462	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	156	SER	0	-0.004	-0.004	42.534	0.006	0.006	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.039	0.024	44.681	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ASN)