FMO DATABASE

FMODB ID: N95NQ

Calculation Name: 1N12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N12

Chain ID: A

ChEMBL ID:

UniProt ID: P08407

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:

Apendix: None

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1099475.159241
FMO2-HF: Nuclear repulsion	1047389.736012
FMO2-HF: Total energy	-52085.423228
FMO2-MP2: Total energy	-52235.574104

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:1:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-5.691	0.497	4.613	-3.184	-7.615	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.018

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	14	ALA	0	0.022	0.003	3.847	-1.501	0.606	-0.003	-1.058	-1.046	0.004
4	A	15	CYS	0	-0.076	-0.042	5.614	0.179	0.179	0.000	0.000	0.000	0.000
5	A	16	THR	0	0.007	0.002	8.253	0.043	0.043	0.000	0.000	0.000	0.000
6	A	17	VAL	0	-0.033	-0.022	11.432	0.103	0.103	0.000	0.000	0.000	0.000
7	A	18	SER	0	-0.037	-0.012	13.654	0.038	0.038	0.000	0.000	0.000	0.000
8	A	19	ASN	0	-0.020	-0.017	17.304	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	20	THR	0	0.017	0.008	20.069	0.023	0.023	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.037	-0.031	22.270	0.001	0.001	0.000	0.000	0.000	0.000
11	A	22	VAL	0	-0.032	-0.006	24.437	0.006	0.006	0.000	0.000	0.000	0.000
12	A	23	ASP	-1	-0.775	-0.869	27.184	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	24	TRP	0	-0.046	-0.057	28.040	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	25	GLN	0	-0.069	-0.035	33.602	0.012	0.012	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.912	-0.947	36.746	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	27	VAL	0	-0.036	-0.028	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.926	-0.953	39.403	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.062	0.029	40.907	0.000	0.000	0.000	0.000	0.000	0.000
19	A	30	GLN	0	-0.015	-0.017	42.315	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.014	-0.020	41.506	0.001	0.001	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.019	0.013	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.001	-0.003	36.976	0.005	0.005	0.000	0.000	0.000	0.000
23	A	34	GLN	0	-0.027	-0.019	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.003	-0.022	34.736	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.011	0.015	32.668	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	37	ASN	0	-0.081	-0.068	33.690	0.002	0.002	0.000	0.000	0.000	0.000
27	A	38	HIS	0	0.037	0.016	33.383	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.821	-0.897	29.764	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.888	0.958	28.638	0.148	0.148	0.000	0.000	0.000	0.000
30	A	41	GLU	-1	-0.781	-0.873	24.907	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.048	-0.023	20.604	0.002	0.002	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.017	0.001	21.076	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.011	0.007	16.422	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	45	ASN	0	0.044	0.040	16.776	0.011	0.011	0.000	0.000	0.000	0.000
35	A	46	MET	0	0.025	0.002	11.403	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.887	0.950	11.392	0.269	0.269	0.000	0.000	0.000	0.000
37	A	49	PRO	0	0.018	-0.002	6.946	0.128	0.128	0.000	0.000	0.000	0.000
38	A	50	TYR	0	0.003	0.006	2.813	-2.767	-0.158	3.432	-1.276	-4.765	-0.014
39	A	51	ASN	0	-0.022	-0.034	4.922	-0.379	-0.357	-0.001	-0.003	-0.017	0.000
40	A	52	LEU	0	0.034	0.039	5.578	0.055	0.055	0.000	0.000	0.000	0.000
41	A	53	GLY	0	0.033	0.017	5.666	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.026	-0.020	7.937	0.026	0.026	0.000	0.000	0.000	0.000
43	A	55	MET	0	0.040	0.028	7.231	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.843	0.938	7.571	0.628	0.628	0.000	0.000	0.000	0.000
45	A	57	VAL	0	0.028	0.012	8.689	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.007	-0.006	11.381	0.037	0.037	0.000	0.000	0.000	0.000
47	A	59	ILE	0	0.029	0.019	13.422	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.016	0.010	16.707	0.025	0.025	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.055	0.016	19.024	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.004	-0.001	22.438	0.006	0.006	0.000	0.000	0.000	0.000
51	A	63	ASN	0	0.004	0.014	24.950	0.023	0.023	0.000	0.000	0.000	0.000
52	A	64	THR	0	-0.021	-0.006	24.187	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	65	TYR	0	0.054	0.017	27.666	0.011	0.011	0.000	0.000	0.000	0.000
54	A	66	ASN	0	-0.021	-0.013	29.144	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	67	ASN	0	-0.001	-0.002	23.409	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.018	0.023	25.571	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	69	ILE	0	-0.003	-0.012	23.298	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.016	-0.004	26.962	0.010	0.010	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.022	-0.006	30.156	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.038	0.016	31.258	0.009	0.009	0.000	0.000	0.000	0.000
61	A	73	ASN	0	-0.014	-0.018	33.833	0.003	0.003	0.000	0.000	0.000	0.000
62	A	74	THR	0	0.031	0.019	35.580	0.006	0.006	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.008	0.000	38.196	0.005	0.005	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.010	-0.004	40.695	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.057	-0.040	41.350	0.002	0.002	0.000	0.000	0.000	0.000
66	A	78	SER	0	0.044	0.009	38.113	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.020	-0.012	36.651	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	80	ASP	-1	-0.876	-0.896	36.427	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.069	0.033	36.155	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.027	0.009	33.558	0.001	0.001	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.058	-0.021	31.037	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	84	VAL	0	0.027	0.005	26.696	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	TYR	0	-0.001	0.011	26.783	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.002	-0.010	21.242	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	87	TYR	0	0.011	0.002	23.128	0.005	0.005	0.000	0.000	0.000	0.000
76	A	88	ASN	0	0.044	0.024	17.916	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	89	SER	0	-0.012	-0.028	20.681	0.019	0.019	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.027	-0.023	21.371	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.004	0.000	22.627	0.012	0.012	0.000	0.000	0.000	0.000
80	A	92	GLY	0	-0.008	-0.001	24.265	0.007	0.007	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.026	0.006	26.286	0.007	0.007	0.000	0.000	0.000	0.000
82	A	94	ILE	0	0.014	0.017	25.817	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.010	-0.006	23.605	0.009	0.009	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.016	-0.019	21.333	0.002	0.002	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.029	0.011	22.501	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	98	ILE	0	-0.038	-0.016	18.101	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	99	THR	0	0.000	0.021	19.968	0.017	0.017	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.003	-0.002	18.782	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.002	-0.010	17.102	0.017	0.017	0.000	0.000	0.000	0.000
90	A	102	THR	0	-0.075	-0.041	15.548	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	103	PRO	0	-0.021	-0.008	11.142	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	104	PHE	0	0.018	0.008	12.989	0.069	0.069	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.004	-0.032	11.373	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	106	PRO	0	-0.005	-0.012	13.087	0.047	0.047	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.035	0.025	15.942	0.004	0.004	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.799	0.882	18.387	0.184	0.184	0.000	0.000	0.000	0.000
97	A	109	ILE	0	-0.024	-0.013	12.930	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	110	THR	0	0.005	0.006	16.980	0.033	0.033	0.000	0.000	0.000	0.000
99	A	111	GLY	0	0.074	0.022	16.160	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	112	ASN	0	-0.029	-0.015	15.172	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	113	ASN	0	0.020	0.017	14.931	0.023	0.023	0.000	0.000	0.000	0.000
102	A	114	ALA	0	0.052	0.022	11.277	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	115	ASP	-1	-0.876	-0.904	11.788	-0.306	-0.306	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.812	0.906	11.042	0.292	0.292	0.000	0.000	0.000	0.000
105	A	117	THR	0	0.025	0.003	14.663	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	118	ILE	0	-0.024	-0.014	14.259	0.004	0.004	0.000	0.000	0.000	0.000
107	A	119	SER	0	0.019	-0.005	17.486	0.016	0.016	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.037	0.016	17.472	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	121	HIS	0	0.014	-0.002	21.623	0.009	0.009	0.000	0.000	0.000	0.000
110	A	122	ALA	0	-0.019	-0.009	24.484	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	123	LYS	1	0.847	0.922	26.757	0.134	0.134	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.049	0.043	30.132	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	125	GLY	0	0.046	0.018	32.616	0.007	0.007	0.000	0.000	0.000	0.000
114	A	126	TYR	0	-0.082	-0.034	34.563	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.822	0.912	34.364	0.110	0.110	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.073	0.035	37.033	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	ASN	0	0.002	-0.010	40.658	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	MET	0	0.062	0.038	42.255	0.000	0.000	0.000	0.000	0.000	0.000
119	A	131	GLN	0	-0.019	-0.019	43.383	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	ASN	0	-0.023	0.004	43.305	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.022	0.006	38.941	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.045	-0.016	41.060	0.004	0.004	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.009	-0.006	40.861	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.023	0.005	41.072	0.003	0.003	0.000	0.000	0.000	0.000
125	A	137	PRO	0	-0.004	-0.004	37.762	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	138	PHE	0	0.006	0.018	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.009	-0.016	30.290	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.008	0.004	27.924	0.003	0.003	0.000	0.000	0.000	0.000
129	A	141	THR	0	-0.012	-0.009	23.573	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.013	-0.003	20.408	0.006	0.006	0.000	0.000	0.000	0.000
131	A	143	THR	0	-0.028	0.009	15.442	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	144	LEU	0	-0.010	-0.005	13.262	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	145	VAL	0	0.009	0.003	10.135	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.055	0.010	8.778	0.098	0.098	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.014	0.014	3.196	-0.307	-0.072	0.024	-0.068	-0.190	0.000
136	A	148	TYR	0	0.067	0.028	3.510	0.187	0.528	0.005	-0.074	-0.272	0.000
137	A	149	SER	0	0.013	0.024	2.550	-1.721	-0.847	1.156	-0.705	-1.325	-0.010

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