FMO DATABASE

FMODB ID: MNV6Z

Calculation Name: 2JAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAA

Chain ID: A

ChEMBL ID:

UniProt ID: P18013

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1548013.073001
FMO2-HF: Nuclear repulsion	1481891.834299
FMO2-HF: Total energy	-66121.238702
FMO2-MP2: Total energy	-66314.362935

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:128:MET)

Summations of interaction energy for fragment #1(A:128:MET)

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.
-1.36	1.377	-0.016	-1.546	-1.175	0.002

Interaction energy analysis for fragmet #1(A:128:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.013

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	130	SER	0	0.023	0.002	3.881	-1.361	1.376	-0.016	-1.546	-1.175	0.002
4	A	131	HIS	0	0.019	0.024	5.617	0.353	0.353	0.000	0.000	0.000	0.000
5	A	132	ARG	1	0.991	0.993	8.014	-0.523	-0.523	0.000	0.000	0.000	0.000
6	A	133	GLU	-1	-0.819	-0.901	9.159	-0.491	-0.491	0.000	0.000	0.000	0.000
7	A	134	LEU	0	-0.013	-0.001	7.561	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	135	TRP	0	0.068	0.038	11.145	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	136	ALA	0	0.009	0.007	13.817	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	137	LYS	1	0.876	0.920	10.690	0.691	0.691	0.000	0.000	0.000	0.000
11	A	138	ILE	0	-0.002	-0.003	14.769	0.003	0.003	0.000	0.000	0.000	0.000
12	A	139	ALA	0	-0.019	-0.002	17.037	0.017	0.017	0.000	0.000	0.000	0.000
13	A	140	ASN	0	-0.020	-0.006	18.685	0.016	0.016	0.000	0.000	0.000	0.000
14	A	141	SER	0	0.015	0.001	18.090	0.012	0.012	0.000	0.000	0.000	0.000
15	A	142	ILE	0	-0.015	0.004	20.750	0.015	0.015	0.000	0.000	0.000	0.000
16	A	143	ASN	0	-0.033	-0.025	23.048	0.024	0.024	0.000	0.000	0.000	0.000
17	A	144	ASP	-1	-0.820	-0.910	23.206	-0.170	-0.170	0.000	0.000	0.000	0.000
18	A	145	ILE	0	-0.065	-0.040	22.313	0.006	0.006	0.000	0.000	0.000	0.000
19	A	146	ASN	0	0.002	-0.003	26.134	0.013	0.013	0.000	0.000	0.000	0.000
20	A	147	GLU	-1	-0.835	-0.920	28.528	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	148	GLN	0	-0.056	-0.021	28.549	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	149	TYR	0	-0.070	-0.061	29.308	0.005	0.005	0.000	0.000	0.000	0.000
23	A	150	LEU	0	-0.016	-0.009	30.362	0.007	0.007	0.000	0.000	0.000	0.000
24	A	151	LYS	1	0.907	0.944	32.005	0.065	0.065	0.000	0.000	0.000	0.000
25	A	152	VAL	0	-0.040	0.003	34.020	0.006	0.006	0.000	0.000	0.000	0.000
26	A	153	TYR	0	-0.028	-0.047	33.924	0.008	0.008	0.000	0.000	0.000	0.000
27	A	154	GLU	-1	-0.950	-0.958	36.662	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	155	HIS	0	0.019	0.015	38.646	0.006	0.006	0.000	0.000	0.000	0.000
29	A	156	ALA	0	0.019	0.005	40.184	0.003	0.003	0.000	0.000	0.000	0.000
30	A	157	VAL	0	0.022	0.004	40.765	0.003	0.003	0.000	0.000	0.000	0.000
31	A	158	SER	0	-0.006	0.018	42.679	0.004	0.004	0.000	0.000	0.000	0.000
32	A	159	SER	0	0.025	0.004	44.356	0.003	0.003	0.000	0.000	0.000	0.000
33	A	160	TYR	0	-0.008	0.000	46.048	0.002	0.002	0.000	0.000	0.000	0.000
34	A	161	THR	0	-0.012	-0.028	45.938	0.003	0.003	0.000	0.000	0.000	0.000
35	A	162	GLN	0	-0.034	-0.008	48.482	0.003	0.003	0.000	0.000	0.000	0.000
36	A	163	MET	0	-0.016	-0.012	50.395	0.002	0.002	0.000	0.000	0.000	0.000
37	A	164	TYR	0	-0.010	-0.050	51.740	0.001	0.001	0.000	0.000	0.000	0.000
38	A	165	GLN	0	-0.043	-0.014	51.108	0.003	0.003	0.000	0.000	0.000	0.000
39	A	166	ASP	-1	-0.802	-0.871	54.121	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	167	PHE	0	0.011	0.003	56.295	0.001	0.001	0.000	0.000	0.000	0.000
41	A	168	SER	0	-0.020	-0.036	56.003	0.001	0.001	0.000	0.000	0.000	0.000
42	A	169	ALA	0	0.000	-0.005	58.577	0.001	0.001	0.000	0.000	0.000	0.000
43	A	170	VAL	0	-0.045	-0.021	60.928	0.001	0.001	0.000	0.000	0.000	0.000
44	A	171	LEU	0	0.009	0.005	60.311	0.001	0.001	0.000	0.000	0.000	0.000
45	A	172	SER	0	0.036	0.009	62.934	0.001	0.001	0.000	0.000	0.000	0.000
46	A	173	SER	0	-0.080	-0.043	64.691	0.001	0.001	0.000	0.000	0.000	0.000
47	A	174	LEU	0	-0.067	-0.037	65.855	0.001	0.001	0.000	0.000	0.000	0.000
48	A	175	ALA	0	0.007	0.012	67.653	0.000	0.000	0.000	0.000	0.000	0.000
49	A	176	GLY	0	-0.027	-0.003	69.482	0.000	0.000	0.000	0.000	0.000	0.000
50	A	177	TRP	0	-0.040	-0.003	67.194	0.000	0.000	0.000	0.000	0.000	0.000
51	A	192	VAL	0	0.035	0.002	71.795	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	ASN	0	0.033	0.005	71.324	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	SER	0	0.030	0.002	70.467	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	195	LEU	0	0.016	0.022	65.973	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	LYS	1	0.841	0.904	66.482	0.023	0.023	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.832	0.910	66.578	0.020	0.020	0.000	0.000	0.000	0.000
57	A	198	ALA	0	0.035	0.018	64.045	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	199	LEU	0	-0.010	-0.004	61.709	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	200	GLU	-1	-0.819	-0.910	61.269	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.804	-0.878	61.801	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	202	LEU	0	-0.033	-0.003	56.344	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	203	LYS	1	0.769	0.870	57.078	0.031	0.031	0.000	0.000	0.000	0.000
63	A	204	GLU	-1	-0.789	-0.885	57.155	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	205	LYS	1	0.784	0.891	54.784	0.023	0.023	0.000	0.000	0.000	0.000
65	A	206	TYR	0	-0.018	-0.039	51.033	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	207	LYS	1	0.829	0.915	51.658	0.031	0.031	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.880	-0.937	51.024	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	209	LYS	1	0.868	0.957	48.622	0.033	0.033	0.000	0.000	0.000	0.000
69	A	210	PRO	0	-0.017	-0.002	44.405	0.000	0.000	0.000	0.000	0.000	0.000
70	A	211	LEU	0	-0.022	-0.005	42.781	0.001	0.001	0.000	0.000	0.000	0.000
71	A	212	TYR	0	-0.002	-0.006	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	213	PRO	0	-0.026	-0.022	38.601	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.057	0.001	40.535	0.003	0.003	0.000	0.000	0.000	0.000
74	A	215	ASN	0	0.032	0.036	41.554	0.004	0.004	0.000	0.000	0.000	0.000
75	A	216	ASN	0	-0.032	-0.012	37.905	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	217	THR	0	0.009	-0.004	40.227	0.001	0.001	0.000	0.000	0.000	0.000
77	A	218	VAL	0	0.019	0.010	36.702	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	219	SER	0	0.035	0.013	36.387	0.002	0.002	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.084	0.034	38.545	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	221	GLU	-1	-0.905	-0.931	34.380	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	222	GLN	0	0.089	0.047	32.405	0.004	0.004	0.000	0.000	0.000	0.000
82	A	223	ALA	0	0.023	0.018	36.515	0.001	0.001	0.000	0.000	0.000	0.000
83	A	224	ASN	0	-0.029	-0.022	38.915	0.001	0.001	0.000	0.000	0.000	0.000
84	A	225	LYS	1	0.876	0.926	33.598	0.111	0.111	0.000	0.000	0.000	0.000
85	A	226	TRP	0	0.064	0.039	32.758	0.003	0.003	0.000	0.000	0.000	0.000
86	A	227	LEU	0	-0.053	0.004	37.547	0.004	0.004	0.000	0.000	0.000	0.000
87	A	228	THR	0	-0.019	-0.031	37.650	0.004	0.004	0.000	0.000	0.000	0.000
88	A	229	GLU	-1	-0.835	-0.856	33.542	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	230	LEU	0	-0.002	-0.028	37.665	0.004	0.004	0.000	0.000	0.000	0.000
90	A	231	GLY	0	0.045	0.015	40.538	0.004	0.004	0.000	0.000	0.000	0.000
91	A	232	GLY	0	-0.024	0.008	42.930	0.002	0.002	0.000	0.000	0.000	0.000
92	A	233	THR	0	-0.049	-0.039	44.716	0.002	0.002	0.000	0.000	0.000	0.000
93	A	234	ILE	0	0.002	0.013	44.447	0.003	0.003	0.000	0.000	0.000	0.000
94	A	235	GLY	0	0.008	-0.015	45.664	0.002	0.002	0.000	0.000	0.000	0.000
95	A	236	LYS	1	0.852	0.933	46.547	0.041	0.041	0.000	0.000	0.000	0.000
96	A	237	VAL	0	-0.007	0.001	43.265	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	SER	0	-0.037	-0.026	45.667	0.003	0.003	0.000	0.000	0.000	0.000
98	A	239	GLN	0	0.025	0.020	46.552	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	240	LYS	1	0.917	0.944	46.201	0.050	0.050	0.000	0.000	0.000	0.000
100	A	241	ASN	0	-0.053	-0.027	45.673	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	242	GLY	0	0.041	0.023	46.868	0.000	0.000	0.000	0.000	0.000	0.000
102	A	243	GLY	0	-0.027	0.005	43.164	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	244	TYR	0	-0.007	-0.032	41.976	0.002	0.002	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.000	0.023	41.631	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	246	VAL	0	0.030	0.011	40.866	0.001	0.001	0.000	0.000	0.000	0.000
106	A	247	SER	0	0.016	0.011	43.765	0.001	0.001	0.000	0.000	0.000	0.000
107	A	248	ILE	0	0.045	0.036	47.285	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	249	ASN	0	0.021	0.003	48.595	0.002	0.002	0.000	0.000	0.000	0.000
109	A	250	MET	0	0.017	0.007	50.720	0.002	0.002	0.000	0.000	0.000	0.000
110	A	251	THR	0	-0.049	-0.028	53.806	0.001	0.001	0.000	0.000	0.000	0.000
111	A	252	PRO	0	0.052	0.041	54.251	0.001	0.001	0.000	0.000	0.000	0.000
112	A	253	ILE	0	0.062	0.012	56.639	0.001	0.001	0.000	0.000	0.000	0.000
113	A	254	ASP	-1	-0.808	-0.904	58.037	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	255	ASN	0	-0.048	-0.029	59.867	0.002	0.002	0.000	0.000	0.000	0.000
115	A	256	MET	0	0.017	0.021	59.600	0.001	0.001	0.000	0.000	0.000	0.000
116	A	257	LEU	0	0.001	-0.001	61.987	0.001	0.001	0.000	0.000	0.000	0.000
117	A	258	LYS	1	0.868	0.959	62.572	0.031	0.031	0.000	0.000	0.000	0.000
118	A	259	SER	0	-0.055	-0.023	65.824	0.001	0.001	0.000	0.000	0.000	0.000
119	A	260	LEU	0	-0.095	-0.044	66.567	0.002	0.002	0.000	0.000	0.000	0.000
120	A	273	ASN	0	0.100	0.033	77.094	0.000	0.000	0.000	0.000	0.000	0.000
121	A	274	ALA	0	0.049	0.031	75.476	0.000	0.000	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.980	0.985	74.861	0.018	0.018	0.000	0.000	0.000	0.000
123	A	276	TYR	0	0.011	0.007	70.751	0.000	0.000	0.000	0.000	0.000	0.000
124	A	277	GLN	0	-0.012	-0.021	71.487	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	278	ALA	0	0.012	0.022	70.227	0.000	0.000	0.000	0.000	0.000	0.000
126	A	279	TRP	0	0.005	0.007	67.719	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	280	ASN	0	0.010	-0.014	67.363	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	281	ALA	0	-0.007	0.029	66.145	0.000	0.000	0.000	0.000	0.000	0.000
129	A	282	GLY	0	0.021	0.009	64.010	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	283	PHE	0	-0.016	-0.021	62.664	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	284	SER	0	-0.023	-0.039	61.942	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	285	ALA	0	0.017	0.013	60.369	0.000	0.000	0.000	0.000	0.000	0.000
133	A	286	GLU	-1	-0.841	-0.919	57.317	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	287	ASP	-1	-0.825	-0.895	57.178	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	288	GLU	-1	-0.785	-0.896	55.589	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	289	THR	0	-0.015	0.013	53.013	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	290	MET	0	-0.068	-0.025	52.009	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	291	LYS	1	0.877	0.935	51.236	0.023	0.023	0.000	0.000	0.000	0.000
139	A	292	ASN	0	-0.023	-0.022	50.330	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	293	ASN	0	-0.035	-0.019	47.660	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	294	LEU	0	-0.029	0.001	46.365	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	295	GLN	0	0.030	0.001	45.789	0.000	0.000	0.000	0.000	0.000	0.000
143	A	296	THR	0	-0.028	-0.014	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	297	LEU	0	0.011	0.003	40.813	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	298	VAL	0	0.044	0.021	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	299	GLN	0	-0.006	0.000	38.829	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	300	LYS	1	0.839	0.935	37.471	0.067	0.067	0.000	0.000	0.000	0.000
148	A	301	TYR	0	0.023	0.024	35.662	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	302	SER	0	-0.080	-0.056	35.804	0.000	0.000	0.000	0.000	0.000	0.000
150	A	303	ASN	0	0.003	-0.002	34.696	0.004	0.004	0.000	0.000	0.000	0.000
151	A	304	ALA	0	0.038	0.028	31.728	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	305	ASN	0	0.005	0.002	30.774	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	306	SER	0	0.040	0.030	30.901	0.000	0.000	0.000	0.000	0.000	0.000
154	A	307	ILE	0	0.002	-0.002	27.717	0.001	0.001	0.000	0.000	0.000	0.000
155	A	308	PHE	0	0.015	0.003	25.489	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	309	ASP	-1	-0.809	-0.898	26.029	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	310	ASN	0	-0.063	-0.051	26.319	0.012	0.012	0.000	0.000	0.000	0.000
158	A	311	LEU	0	0.017	0.014	21.588	0.001	0.001	0.000	0.000	0.000	0.000
159	A	312	VAL	0	0.013	0.013	21.621	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	313	LYS	1	0.822	0.906	21.518	0.026	0.026	0.000	0.000	0.000	0.000
161	A	314	VAL	0	0.029	0.024	19.928	0.012	0.012	0.000	0.000	0.000	0.000
162	A	315	LEU	0	-0.012	0.010	17.038	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	316	SER	0	-0.052	-0.048	16.759	0.009	0.009	0.000	0.000	0.000	0.000
164	A	317	SER	0	0.011	0.005	18.168	0.024	0.024	0.000	0.000	0.000	0.000
165	A	318	THR	0	-0.102	-0.049	13.373	0.015	0.015	0.000	0.000	0.000	0.000
166	A	319	ILE	0	-0.108	-0.077	11.516	0.047	0.047	0.000	0.000	0.000	0.000
167	A	320	SER	0	0.030	0.046	13.627	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:MET)