FMO DATABASE

FMODB ID: MVM1Z

Calculation Name: 1P4P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P4P

Chain ID: A

ChEMBL ID:

UniProt ID: P17739

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1175619.625281
FMO2-HF: Nuclear repulsion	1123523.868323
FMO2-HF: Total energy	-52095.756958
FMO2-MP2: Total energy	-52251.113236

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:157:SER)

Summations of interaction energy for fragment #1(A:157: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.
-8.73	-3.305	3.875	-4.06	-5.238	-0.026

Interaction energy analysis for fragmet #1(A:157:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.008

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	159	LYS	1	0.854	0.918	3.885	-2.059	-0.024	-0.009	-1.004	-1.021	0.004
4	A	160	LEU	0	0.006	0.010	5.428	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	161	THR	0	0.023	-0.005	9.196	0.119	0.119	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.830	0.904	12.100	0.006	0.006	0.000	0.000	0.000	0.000
7	A	163	SER	0	0.037	0.010	15.482	0.031	0.031	0.000	0.000	0.000	0.000
8	A	164	ASN	0	-0.006	0.016	18.086	0.023	0.023	0.000	0.000	0.000	0.000
9	A	165	GLY	0	0.032	0.010	16.814	0.007	0.007	0.000	0.000	0.000	0.000
10	A	166	THR	0	-0.074	-0.026	15.299	0.024	0.024	0.000	0.000	0.000	0.000
11	A	167	THR	0	-0.066	-0.053	9.587	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	168	LEU	0	-0.006	-0.002	9.560	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	169	GLU	-1	-0.787	-0.866	4.855	0.939	0.939	0.000	0.000	0.000	0.000
14	A	170	TYR	0	0.010	-0.007	4.151	-0.042	0.191	-0.001	-0.052	-0.179	0.000
15	A	171	SER	0	-0.012	-0.034	2.445	-4.729	-1.833	3.281	-2.890	-3.287	-0.029
16	A	172	GLN	0	-0.011	-0.010	3.460	-0.436	-0.555	0.009	0.125	-0.015	0.000
17	A	173	ILE	0	-0.013	-0.005	2.655	-0.916	-0.536	0.595	-0.239	-0.736	-0.001
18	A	174	THR	0	-0.023	-0.018	5.955	0.166	0.166	0.000	0.000	0.000	0.000
19	A	175	ASP	-1	-0.764	-0.863	9.317	-0.527	-0.527	0.000	0.000	0.000	0.000
20	A	176	ALA	0	-0.069	-0.037	7.441	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	177	ASP	-1	-0.832	-0.914	8.743	-0.482	-0.482	0.000	0.000	0.000	0.000
22	A	178	ASN	0	-0.028	-0.018	10.920	0.135	0.135	0.000	0.000	0.000	0.000
23	A	179	ALA	0	-0.007	-0.031	6.041	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	180	THR	0	0.002	0.007	8.101	0.041	0.041	0.000	0.000	0.000	0.000
25	A	181	LYS	1	0.860	0.937	7.117	-0.276	-0.276	0.000	0.000	0.000	0.000
26	A	182	ALA	0	0.026	0.009	6.776	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	183	VAL	0	-0.037	-0.022	8.101	0.122	0.122	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.717	-0.810	9.337	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	185	THR	0	-0.033	-0.012	11.210	0.030	0.030	0.000	0.000	0.000	0.000
30	A	186	LEU	0	-0.007	-0.009	13.698	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	187	LYS	1	0.859	0.926	17.247	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	188	ASN	0	-0.066	-0.055	20.004	0.001	0.001	0.000	0.000	0.000	0.000
33	A	189	SER	0	0.008	0.003	17.357	0.003	0.003	0.000	0.000	0.000	0.000
34	A	190	ILE	0	-0.020	0.006	17.939	0.010	0.010	0.000	0.000	0.000	0.000
35	A	191	LYS	1	0.875	0.928	12.376	-0.274	-0.274	0.000	0.000	0.000	0.000
36	A	192	LEU	0	-0.030	-0.002	14.429	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	193	GLU	-1	-0.829	-0.914	12.049	0.297	0.297	0.000	0.000	0.000	0.000
38	A	194	GLY	0	0.013	0.003	12.019	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	195	SER	0	-0.037	-0.006	10.422	0.034	0.034	0.000	0.000	0.000	0.000
40	A	196	LEU	0	-0.021	-0.006	8.155	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	197	VAL	0	-0.001	-0.003	11.248	0.003	0.003	0.000	0.000	0.000	0.000
42	A	198	VAL	0	0.001	0.000	14.021	0.021	0.021	0.000	0.000	0.000	0.000
43	A	199	GLY	0	0.066	0.059	14.102	0.030	0.030	0.000	0.000	0.000	0.000
44	A	200	LYS	1	0.797	0.899	14.395	0.109	0.109	0.000	0.000	0.000	0.000
45	A	201	THR	0	-0.006	0.007	11.525	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	202	THR	0	-0.032	-0.042	13.647	0.028	0.028	0.000	0.000	0.000	0.000
47	A	203	VAL	0	-0.055	-0.018	12.908	0.013	0.013	0.000	0.000	0.000	0.000
48	A	204	GLU	-1	-0.825	-0.927	15.369	0.015	0.015	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.008	0.008	17.481	0.022	0.022	0.000	0.000	0.000	0.000
50	A	206	LYS	1	0.891	0.946	20.318	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	207	GLU	-1	-0.806	-0.883	23.549	0.074	0.074	0.000	0.000	0.000	0.000
52	A	208	GLY	0	0.014	0.017	27.050	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	209	THR	0	-0.025	-0.025	28.302	0.002	0.002	0.000	0.000	0.000	0.000
54	A	210	VAL	0	0.009	0.022	27.458	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	211	THR	0	-0.041	-0.034	22.827	0.010	0.010	0.000	0.000	0.000	0.000
56	A	212	LEU	0	0.009	0.017	21.730	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	213	LYS	1	0.897	0.935	19.407	0.030	0.030	0.000	0.000	0.000	0.000
58	A	214	ARG	1	0.840	0.888	17.025	0.030	0.030	0.000	0.000	0.000	0.000
59	A	215	GLU	-1	-0.801	-0.882	17.508	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	216	ILE	0	-0.054	-0.041	13.894	0.014	0.014	0.000	0.000	0.000	0.000
61	A	217	GLU	-1	-0.749	-0.888	15.911	-0.226	-0.226	0.000	0.000	0.000	0.000
62	A	218	LYN	0	-0.023	-0.016	18.179	0.001	0.001	0.000	0.000	0.000	0.000
63	A	219	ASP	-1	-0.885	-0.919	20.940	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	220	GLY	0	-0.012	-0.007	22.442	0.017	0.017	0.000	0.000	0.000	0.000
65	A	221	LYS	1	0.886	0.947	20.583	0.127	0.127	0.000	0.000	0.000	0.000
66	A	222	VAL	0	0.007	-0.001	18.830	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	223	LYS	1	0.814	0.910	21.041	0.094	0.094	0.000	0.000	0.000	0.000
68	A	224	VAL	0	-0.030	-0.003	21.568	0.000	0.000	0.000	0.000	0.000	0.000
69	A	225	PHE	0	0.004	0.004	23.163	0.003	0.003	0.000	0.000	0.000	0.000
70	A	226	LEU	0	-0.027	-0.009	24.809	0.006	0.006	0.000	0.000	0.000	0.000
71	A	227	ASN	0	0.008	0.000	26.587	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	228	ASP	-1	-0.707	-0.839	28.338	0.025	0.025	0.000	0.000	0.000	0.000
73	A	229	THR	0	-0.036	-0.021	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	230	ALA	0	0.005	0.017	32.227	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	GLY	0	-0.005	-0.005	35.408	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	232	SER	0	-0.013	-0.010	38.810	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	233	ASN	0	-0.020	-0.023	38.507	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	LYS	1	0.821	0.923	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.876	0.925	31.968	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	236	THR	0	-0.012	-0.010	32.264	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	237	GLY	0	0.037	-0.002	30.910	0.003	0.003	0.000	0.000	0.000	0.000
82	A	238	LYS	1	0.808	0.899	31.467	0.026	0.026	0.000	0.000	0.000	0.000
83	A	239	TRP	0	0.000	-0.003	24.445	0.008	0.008	0.000	0.000	0.000	0.000
84	A	240	GLU	-1	-0.807	-0.867	29.099	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	241	ASP	-1	-0.759	-0.873	26.103	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	242	SER	0	-0.086	-0.062	28.420	0.001	0.001	0.000	0.000	0.000	0.000
87	A	243	THR	0	-0.002	-0.017	30.567	0.001	0.001	0.000	0.000	0.000	0.000
88	A	244	SER	0	-0.018	0.008	25.455	0.003	0.003	0.000	0.000	0.000	0.000
89	A	245	THR	0	-0.016	-0.007	26.927	0.008	0.008	0.000	0.000	0.000	0.000
90	A	246	LEU	0	-0.025	-0.013	26.042	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	247	THR	0	-0.002	-0.022	29.011	0.004	0.004	0.000	0.000	0.000	0.000
92	A	248	ILE	0	-0.031	-0.009	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	249	SER	0	0.022	-0.001	32.692	0.001	0.001	0.000	0.000	0.000	0.000
94	A	250	ALA	0	-0.004	-0.005	34.990	0.001	0.001	0.000	0.000	0.000	0.000
95	A	251	ASP	-1	-0.829	-0.904	37.568	0.009	0.009	0.000	0.000	0.000	0.000
96	A	252	SER	0	-0.017	-0.002	39.860	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	253	LYS	1	0.861	0.936	40.702	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	254	LYS	1	0.880	0.947	36.258	0.007	0.007	0.000	0.000	0.000	0.000
99	A	255	THR	0	-0.051	-0.038	35.667	0.002	0.002	0.000	0.000	0.000	0.000
100	A	256	LYS	1	0.900	0.938	32.130	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	257	ASP	-1	-0.736	-0.803	32.575	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	258	LEU	0	-0.019	-0.013	26.410	0.005	0.005	0.000	0.000	0.000	0.000
103	A	259	VAL	0	0.007	0.003	28.178	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	260	PHE	0	0.000	-0.006	21.052	0.007	0.007	0.000	0.000	0.000	0.000
105	A	261	LEU	0	0.036	0.025	24.801	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	262	THR	0	0.041	0.010	23.348	0.004	0.004	0.000	0.000	0.000	0.000
107	A	263	ASP	-1	-0.768	-0.855	22.447	0.046	0.046	0.000	0.000	0.000	0.000
108	A	264	GLY	0	-0.011	-0.018	20.008	0.012	0.012	0.000	0.000	0.000	0.000
109	A	265	THR	0	-0.036	-0.039	20.688	0.010	0.010	0.000	0.000	0.000	0.000
110	A	266	ILE	0	-0.014	-0.004	21.289	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	267	THR	0	-0.014	0.005	25.134	0.005	0.005	0.000	0.000	0.000	0.000
112	A	268	VAL	0	0.012	-0.001	28.943	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	269	GLN	0	0.018	0.004	31.471	0.001	0.001	0.000	0.000	0.000	0.000
114	A	270	GLN	0	-0.003	-0.009	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	271	TYR	0	-0.052	-0.052	36.357	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	272	ASN	0	0.090	0.061	40.223	0.001	0.001	0.000	0.000	0.000	0.000
117	A	273	THR	0	0.038	0.008	43.576	0.000	0.000	0.000	0.000	0.000	0.000
118	A	274	ALA	0	-0.024	-0.002	45.729	0.000	0.000	0.000	0.000	0.000	0.000
119	A	275	GLY	0	0.015	0.014	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	276	THR	0	-0.028	-0.026	42.230	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	277	SER	0	-0.006	-0.012	42.189	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	278	LEU	0	-0.030	-0.003	36.538	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	GLU	-1	-0.880	-0.950	40.649	0.009	0.009	0.000	0.000	0.000	0.000
124	A	280	GLY	0	-0.025	0.001	40.585	0.001	0.001	0.000	0.000	0.000	0.000
125	A	281	SER	0	0.008	-0.007	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	282	ALA	0	-0.011	0.000	33.401	0.002	0.002	0.000	0.000	0.000	0.000
127	A	283	SER	0	-0.009	0.001	32.644	0.001	0.001	0.000	0.000	0.000	0.000
128	A	284	GLU	-1	-0.780	-0.882	26.303	0.064	0.064	0.000	0.000	0.000	0.000
129	A	285	ILE	0	-0.027	-0.009	25.107	0.002	0.002	0.000	0.000	0.000	0.000
130	A	286	LYS	1	0.827	0.894	25.500	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	287	ASN	0	-0.004	-0.018	23.233	0.011	0.011	0.000	0.000	0.000	0.000
132	A	288	LEU	0	0.058	0.022	19.269	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	289	SER	0	0.004	0.006	22.777	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	290	GLU	-1	-0.811	-0.896	26.117	0.061	0.061	0.000	0.000	0.000	0.000
135	A	291	LEU	0	0.021	0.016	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	292	LYS	1	0.831	0.898	23.458	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	293	ASN	0	0.034	0.012	26.826	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	294	ALA	0	0.003	0.015	28.743	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	295	LEU	0	-0.013	0.000	24.885	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	296	LYS	1	0.802	0.895	29.566	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:SER)