FMO DATABASE

FMODB ID: 1N6LZ

Calculation Name: 1ID1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ID1

Chain ID: A

ChEMBL ID:

UniProt ID: P31069

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	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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1374850.634818
FMO2-HF: Nuclear repulsion	1315620.060729
FMO2-HF: Total energy	-59230.57409
FMO2-MP2: Total energy	-59401.596425

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:3:HIS)

Summations of interaction energy for fragment #1(A:3:HIS)

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.
-13.156	-10.253	9.26	-4.338	-7.825	0.031

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	5	LYS	1	0.890	0.915	2.458	4.789	7.761	0.528	-1.234	-2.267	0.001
4	A	6	ASP	-1	-0.852	-0.911	4.572	-2.315	-2.197	-0.001	-0.020	-0.097	0.000
5	A	7	HIS	0	0.002	0.013	6.725	-0.856	-0.856	0.000	0.000	0.000	0.000
6	A	8	PHE	0	-0.008	0.001	9.489	0.436	0.436	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.028	0.023	8.643	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.016	-0.008	12.264	0.003	0.003	0.000	0.000	0.000	0.000
9	A	11	CYS	0	-0.011	-0.003	15.280	0.064	0.064	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.042	0.014	17.145	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	13	HIS	0	0.018	0.012	19.086	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.034	0.035	21.414	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.018	-0.012	23.786	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.008	0.010	24.538	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.031	0.024	20.200	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.030	0.015	20.481	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.006	-0.017	21.127	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.037	-0.023	19.867	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.022	0.012	15.804	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.026	0.021	17.990	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.000	0.010	20.290	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.008	-0.004	16.322	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	25	ASN	0	0.005	0.000	14.066	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.014	-0.010	17.384	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.813	0.910	18.994	0.370	0.370	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.020	0.013	16.547	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.047	-0.016	13.661	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	30	ASN	0	0.013	0.003	9.346	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.013	-0.019	11.338	0.144	0.144	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.024	-0.016	7.757	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.016	-0.005	10.337	0.112	0.112	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.002	0.011	11.589	0.112	0.112	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.005	-0.017	14.250	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.034	0.017	17.390	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.014	-0.003	19.900	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.010	0.004	20.519	0.023	0.023	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.855	-0.933	20.222	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.843	-0.928	21.001	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.858	-0.943	23.039	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.037	-0.017	16.341	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.822	0.916	18.462	0.018	0.018	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.027	-0.015	20.137	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.042	-0.016	17.725	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.889	-0.965	14.661	-0.203	-0.203	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.035	-0.015	17.366	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.878	0.962	20.241	0.185	0.185	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.079	-0.050	15.875	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.000	0.002	17.980	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.872	-0.924	16.198	-0.854	-0.854	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.119	-0.069	11.485	-0.293	-0.293	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.008	0.014	11.894	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.738	-0.814	7.242	0.294	0.294	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.009	-0.004	9.961	0.176	0.176	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.034	-0.022	7.414	0.150	0.150	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.003	0.007	11.428	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.018	-0.023	14.459	0.089	0.089	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.849	-0.931	16.057	0.355	0.355	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.019	-0.008	15.642	0.065	0.065	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.054	-0.040	16.687	0.053	0.053	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.801	-0.872	16.049	0.872	0.872	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.079	0.013	15.025	0.074	0.074	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.121	-0.080	12.811	0.243	0.243	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.011	0.002	11.007	0.296	0.296	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.041	0.036	10.073	0.251	0.251	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.880	0.941	8.141	-3.214	-3.214	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.891	0.953	6.628	-0.665	-0.665	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.001	-0.014	5.322	1.162	1.162	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.015	0.005	5.470	-0.277	-0.277	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.017	-0.017	6.144	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.790	-0.879	7.022	4.176	4.176	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.813	0.902	2.085	-19.068	-19.255	8.733	-3.084	-5.461	0.030
72	A	74	CYS	0	-0.064	0.007	6.621	-1.093	-1.093	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.825	0.906	9.177	0.904	0.904	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.036	-0.035	12.055	0.071	0.071	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.017	0.015	13.538	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.052	-0.038	15.234	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.019	0.026	17.928	0.011	0.011	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.013	-0.019	20.106	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.026	0.005	21.995	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.869	-0.942	23.560	0.045	0.045	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.019	-0.016	25.847	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.714	-0.840	25.889	0.138	0.138	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.049	-0.013	27.091	0.017	0.017	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.760	-0.867	22.529	0.285	0.285	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.036	-0.016	22.229	0.056	0.056	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.012	-0.009	22.603	0.027	0.027	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.009	0.009	21.211	0.016	0.016	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.012	0.013	17.110	0.053	0.053	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.030	-0.021	18.707	0.065	0.065	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.023	-0.009	20.541	0.037	0.037	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.024	0.005	17.571	0.020	0.020	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.000	-0.001	16.137	0.093	0.093	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.797	0.880	17.112	-0.361	-0.361	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.941	-0.958	19.776	0.687	0.687	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.114	-0.034	12.150	0.083	0.083	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.065	-0.052	13.470	0.184	0.184	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.010	0.001	15.276	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.905	-0.941	14.493	0.915	0.915	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.000	0.014	13.269	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.944	0.977	15.228	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.027	-0.044	16.760	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.004	-0.009	19.394	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.002	0.007	20.974	0.022	0.022	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.016	0.016	23.650	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.075	-0.038	26.008	0.017	0.017	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.003	-0.034	28.515	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.833	-0.923	30.443	0.068	0.068	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.039	-0.022	33.741	0.008	0.008	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.909	0.948	35.255	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.026	-0.026	32.232	0.010	0.010	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.003	0.023	31.971	0.014	0.014	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.034	-0.016	32.788	0.008	0.008	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.901	0.954	32.690	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.059	0.027	28.011	0.014	0.014	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.932	0.983	28.922	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	118	MET	0	-0.042	-0.022	30.529	0.010	0.010	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.043	-0.008	25.562	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	HIS	0	-0.100	-0.048	25.729	0.015	0.015	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.047	0.044	23.593	0.019	0.019	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.797	-0.860	20.730	0.301	0.301	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.041	-0.021	21.839	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.004	0.007	24.702	0.021	0.021	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.014	0.004	26.030	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.022	0.016	28.322	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.033	0.001	29.203	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	128	GLN	0	0.038	0.011	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.010	-0.003	34.971	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.045	0.022	30.805	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.047	0.019	34.604	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.062	-0.023	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.807	-0.895	37.757	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	ILE	0	0.014	0.003	33.940	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.017	-0.009	38.538	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.022	-0.009	41.288	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.815	0.888	39.439	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.008	-0.001	39.831	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.069	-0.032	42.942	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.118	-0.061	45.830	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.024	-0.008	46.481	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.870	-0.909	43.431	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.960	-0.977	41.221	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.031	-0.027	35.864	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	ASN	0	0.033	0.015	36.268	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.003	-0.030	28.644	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.865	-0.937	31.476	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.023	0.003	33.020	0.011	0.011	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.002	0.002	30.291	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.011	-0.007	27.049	0.009	0.009	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.009	0.008	29.349	0.018	0.018	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.086	-0.023	31.963	0.009	0.009	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.067	-0.026	26.876	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.045	-0.021	24.740	0.020	0.020	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.029	-0.014	27.134	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)